 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer04_STD_B3LYPDBJ_def2SVPD.in
 Output=11_L-cysteine_conformer04_STD_B3LYPDBJ_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/Gau-16847.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/B3LYPDBJ_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     16852.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer04_STD_B3LYPDBJ_def2SVPD
 ----------------------------------------------------------------------
 #P B3LYP/Gen EmpiricalDispersion=GD3BJ Integral=UltraFineGrid SCF=(NoS
 ymm,MaxCyc=120) Polar=ROA Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-5,75=-5,116=-2,124=41/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:32:01 2021, MaxMem=  5368709120 cpu:               2.1 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer04_STD_B3LYPDBJ_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.758678000000     -0.589468000000     -0.423124000000
  S                                                -2.509414000000     -0.170412000000     -0.127352000000
  C                                                 0.230755000000      0.153880000000      0.481215000000
  N                                                 0.111160000000      1.599705000000      0.307949000000
  C                                                 1.641223000000     -0.310717000000      0.078875000000
  O                                                 2.078876000000     -1.387971000000      0.375233000000
  O                                                 2.308644000000      0.576119000000     -0.667920000000
  H                                                 0.075206000000     -0.177318000000      1.512130000000
  H                                                -0.583618000000     -0.319599000000     -1.466171000000
  H                                                -0.606490000000     -1.660802000000     -0.322380000000
  H                                                 1.722486000000      1.364748000000     -0.723967000000
  H                                                -0.858059000000      1.853431000000      0.144847000000
  H                                                 0.421765000000      2.097683000000      1.133359000000
  H                                                -2.578746000000     -0.656838000000      1.123866000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:32:02 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.758678   -0.589468   -0.423124
      2         16           0       -2.509414   -0.170412   -0.127352
      3          6           0        0.230755    0.153880    0.481215
      4          7           0        0.111160    1.599705    0.307949
      5          6           0        1.641223   -0.310717    0.078875
      6          8           0        2.078876   -1.387971    0.375233
      7          8           0        2.308644    0.576119   -0.667920
      8          1           0        0.075206   -0.177318    1.512130
      9          1           0       -0.583618   -0.319599   -1.466171
     10          1           0       -0.606490   -1.660802   -0.322380
     11          1           0        1.722486    1.364748   -0.723967
     12          1           0       -0.858059    1.853431    0.144847
     13          1           0        0.421765    2.097683    1.133359
     14          1           0       -2.578746   -0.656838    1.123866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.824326   0.000000
     3  C    1.532766   2.825605   0.000000
     4  N    2.466488   3.192211   1.461073   0.000000
     5  C    2.467637   4.158125   1.538554   2.458308   0.000000
     6  O    3.053964   4.773620   2.409167   3.578078   1.199935
     7  O    3.290438   4.905426   2.411725   2.613233   1.337771
     8  H    2.147193   3.060753   1.093926   2.146894   2.127069
     9  H    1.091523   2.350188   2.163261   2.704431   2.708720
    10  H    1.086769   2.424957   2.154023   3.397535   2.652536
    11  H    3.172640   4.541106   2.268023   1.927804   1.859662
    12  H    2.510025   2.626215   2.046249   1.015069   3.306705
    13  H    3.322178   3.914774   2.059162   1.012798   2.898173
    14  H    2.389637   1.344233   2.993920   3.604622   4.361186
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.235757   0.000000
     8  H    2.602481   3.210690   0.000000
     9  H    3.408968   3.131245   3.053616   0.000000
    10  H    2.787883   3.690694   2.455781   1.762840   0.000000
    11  H    2.985417   0.984204   3.176732   2.950594   3.839187
    12  H    4.380109   3.510003   2.619998   2.718962   3.554071
    13  H    3.933263   3.019946   2.332209   3.689391   4.159651
    14  H    4.773725   5.349510   2.724729   3.286724   2.643741
                   11         12         13         14
    11  H    0.000000
    12  H    2.766381   0.000000
    13  H    2.383008   1.635471   0.000000
    14  H    5.099205   3.196982   4.073149   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.758678   -0.589468   -0.423124
      2         16           0       -2.509414   -0.170412   -0.127352
      3          6           0        0.230755    0.153880    0.481215
      4          7           0        0.111160    1.599705    0.307949
      5          6           0        1.641223   -0.310717    0.078875
      6          8           0        2.078876   -1.387971    0.375233
      7          8           0        2.308644    0.576119   -0.667920
      8          1           0        0.075206   -0.177318    1.512130
      9          1           0       -0.583618   -0.319599   -1.466171
     10          1           0       -0.606490   -1.660802   -0.322380
     11          1           0        1.722486    1.364748   -0.723967
     12          1           0       -0.858059    1.853431    0.144847
     13          1           0        0.421765    2.097683    1.133359
     14          1           0       -2.578746   -0.656838    1.123866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3792587           1.1726503           1.0134658
 Leave Link  202 at Thu Aug 12 20:32:02 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       376.0605128178 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
 ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D3(BJ) Dispersion energy=       -0.0225666834 Hartrees.
 Nuclear repulsion after empirical dispersion term =      376.0379461345 Hartrees.
 Leave Link  301 at Thu Aug 12 20:32:04 2021, MaxMem=  5368709120 cpu:               7.0 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  5.98D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:32:04 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:32:05 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer04_STD_B3LYPDBJ_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:32:06 2021, MaxMem=  5368709120 cpu:               2.2 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 990000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.640762653370    
 DIIS: error= 3.26D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.640762653370     IErMin= 1 ErrMin= 3.26D-03
 ErrMax= 3.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-03 BMatP= 8.71D-03
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.249 Goal=   None    Shift=    0.000
 GapD=    0.249 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=5.50D-03 MaxDP=1.93D-01              OVMax= 2.07D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.48D-03    CP:  1.02D+00
 E= -721.648615844950     Delta-E=       -0.007853191580 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.648615844950     IErMin= 2 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-04 BMatP= 8.71D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com:  0.646D-01 0.935D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.640D-01 0.936D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.70D-04 MaxDP=8.49D-03 DE=-7.85D-03 OVMax= 7.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.87D-04    CP:  1.02D+00  1.04D+00
 E= -721.648519002421     Delta-E=        0.000096842529 Rises=F Damp=F
 DIIS: error= 1.26D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -721.648615844950     IErMin= 2 ErrMin= 1.03D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-04 BMatP= 4.54D-04
 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01
 Coeff-Com: -0.137D-01 0.551D+00 0.463D+00
 Coeff-En:   0.000D+00 0.551D+00 0.449D+00
 Coeff:     -0.301D-02 0.551D+00 0.452D+00
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.40D-04 MaxDP=6.36D-03 DE= 9.68D-05 OVMax= 4.33D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.46D-05    CP:  1.02D+00  1.05D+00  6.38D-01
 E= -721.648996899210     Delta-E=       -0.000477896789 Rises=F Damp=F
 DIIS: error= 1.97D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.648996899210     IErMin= 4 ErrMin= 1.97D-04
 ErrMax= 1.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 4.54D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
 Coeff-Com: -0.103D-01 0.280D+00 0.263D+00 0.468D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.103D-01 0.279D+00 0.263D+00 0.469D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.39D-05 MaxDP=1.22D-03 DE=-4.78D-04 OVMax= 1.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.18D-05    CP:  1.02D+00  1.05D+00  6.31D-01  9.16D-01
 E= -721.649013857336     Delta-E=       -0.000016958126 Rises=F Damp=F
 DIIS: error= 3.76D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.649013857336     IErMin= 5 ErrMin= 3.76D-05
 ErrMax= 3.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 2.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-02 0.995D-01 0.984D-01 0.235D+00 0.571D+00
 Coeff:     -0.433D-02 0.995D-01 0.984D-01 0.235D+00 0.571D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=8.33D-06 MaxDP=2.84D-04 DE=-1.70D-05 OVMax= 5.80D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.92D-06    CP:  1.02D+00  1.05D+00  6.33D-01  9.21D-01  9.30D-01
 E= -721.649014489080     Delta-E=       -0.000000631744 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.649014489080     IErMin= 6 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.544D-03 0.302D-02 0.619D-02 0.477D-01 0.405D+00 0.539D+00
 Coeff:     -0.544D-03 0.302D-02 0.619D-02 0.477D-01 0.405D+00 0.539D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=1.82D-04 DE=-6.32D-07 OVMax= 2.56D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.02D+00  1.05D+00  6.35D-01  9.33D-01  9.59D-01
                    CP:  6.98D-01
 E= -721.649014854426     Delta-E=       -0.000000365347 Rises=F Damp=F
 DIIS: error= 7.13D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.649014854426     IErMin= 7 ErrMin= 7.13D-06
 ErrMax= 7.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 4.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-04-0.322D-02-0.141D-02 0.136D-01 0.193D+00 0.291D+00
 Coeff-Com:  0.507D+00
 Coeff:     -0.810D-04-0.322D-02-0.141D-02 0.136D-01 0.193D+00 0.291D+00
 Coeff:      0.507D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=5.70D-05 DE=-3.65D-07 OVMax= 3.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.53D-07    CP:  1.02D+00  1.05D+00  6.36D-01  9.37D-01  9.75D-01
                    CP:  6.69D-01  7.21D-01
 E= -721.649014871482     Delta-E=       -0.000000017056 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.649014871482     IErMin= 8 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04-0.166D-02-0.119D-02 0.117D-02 0.450D-01 0.723D-01
 Coeff-Com:  0.235D+00 0.649D+00
 Coeff:      0.174D-04-0.166D-02-0.119D-02 0.117D-02 0.450D-01 0.723D-01
 Coeff:      0.235D+00 0.649D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=3.15D-07 MaxDP=1.92D-05 DE=-1.71D-08 OVMax= 7.56D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  1.02D+00  1.05D+00  6.36D-01  9.36D-01  9.72D-01
                    CP:  6.75D-01  7.30D-01  8.49D-01
 E= -721.649014872482     Delta-E=       -0.000000001000 Rises=F Damp=F
 DIIS: error= 4.20D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.649014872482     IErMin= 9 ErrMin= 4.20D-07
 ErrMax= 4.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-11 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04-0.579D-03-0.491D-03-0.693D-03 0.556D-02 0.937D-02
 Coeff-Com:  0.686D-01 0.300D+00 0.618D+00
 Coeff:      0.172D-04-0.579D-03-0.491D-03-0.693D-03 0.556D-02 0.937D-02
 Coeff:      0.686D-01 0.300D+00 0.618D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=7.70D-06 DE=-1.00D-09 OVMax= 2.24D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.63D-08    CP:  1.02D+00  1.05D+00  6.36D-01  9.36D-01  9.74D-01
                    CP:  6.76D-01  7.44D-01  8.72D-01  7.36D-01
 E= -721.649014872570     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 7.20D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.649014872570     IErMin=10 ErrMin= 7.20D-08
 ErrMax= 7.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 9.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-05-0.726D-04-0.749D-04-0.349D-03-0.111D-02-0.206D-02
 Coeff-Com:  0.856D-02 0.638D-01 0.229D+00 0.702D+00
 Coeff:      0.391D-05-0.726D-04-0.749D-04-0.349D-03-0.111D-02-0.206D-02
 Coeff:      0.856D-02 0.638D-01 0.229D+00 0.702D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=5.82D-07 DE=-8.84D-11 OVMax= 4.34D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.02D+00  1.05D+00  6.36D-01  9.36D-01  9.74D-01
                    CP:  6.76D-01  7.45D-01  8.79D-01  7.46D-01  8.39D-01
 E= -721.649014872578     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 1.57D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.649014872578     IErMin=11 ErrMin= 1.57D-08
 ErrMax= 1.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 4.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.743D-06-0.201D-05-0.631D-05-0.101D-03-0.612D-03-0.110D-02
 Coeff-Com: -0.215D-03 0.651D-02 0.497D-01 0.245D+00 0.700D+00
 Coeff:      0.743D-06-0.201D-05-0.631D-05-0.101D-03-0.612D-03-0.110D-02
 Coeff:     -0.215D-03 0.651D-02 0.497D-01 0.245D+00 0.700D+00
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=5.75D-09 MaxDP=2.06D-07 DE=-7.73D-12 OVMax= 1.74D-07

 SCF Done:  E(RB3LYP) =  -721.649014873     A.U. after   11 cycles
            NFock= 11  Conv=0.58D-08     -V/T= 2.0059
 KE= 7.174200776668D+02 PE=-2.453607448581D+03 EE= 6.385004099067D+02
 Leave Link  502 at Thu Aug 12 20:32:42 2021, MaxMem=  5368709120 cpu:             289.1 elap:              36.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.28236595D+02

 Leave Link  801 at Thu Aug 12 20:32:43 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.94D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 3.12D-01 1.52D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 5.57D-02 3.04D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.64D-03 1.07D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 7.80D-05 1.54D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 1.39D-06 2.04D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 2.97D-08 2.36D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 4.25D-10 2.87D-06.
      9 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 2.70D-12 2.84D-07.
      1 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 1.26D-14 1.75D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.15D-14
 Solved reduced A of dimension    98 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.928165D+02
      2 -0.565056D+00  0.759654D+02
      3 -0.245113D+01 -0.210094D+01  0.642000D+02
 Isotropic polarizability for W=    0.088559       77.66 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.982252D+02 -0.185883D+02 -0.163005D+02
      2   0.558057D+02  0.131280D+02  0.548650D+01
      3   0.424195D+02  0.546026D+01  0.108140D+02
      4  -0.237978D+02 -0.158941D+02 -0.183980D+02
      5  -0.596881D+01 -0.191653D+02 -0.465218D+02
      6  -0.491371D+01  0.134853D+02  0.114119D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.394240D+01  0.102518D+01 -0.682958D+00
      2   0.509100D+00 -0.899576D+01 -0.296968D+02
      3   0.934462D+01  0.167228D+02  0.705831D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.767345D+00  0.799884D+01  0.431908D+01
      2  -0.103317D+02 -0.134843D+02 -0.889414D+02
      3  -0.520956D+01  0.716998D+02  0.142516D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.116056D+01 -0.675173D+00 -0.227673D+01
      2  -0.675173D+00  0.212929D+01  0.108832D+01
      3  -0.227673D+01  0.108832D+01  0.103622D+01
 OR G Eigenvalues:    -2.5900     1.0058     3.5892  Iso=    -0.6683
 Eigenvectors:
   (1)   0.846700  -0.001567   0.532069
   (2)   0.351880   0.751731  -0.557746
   (3)  -0.399099   0.659468   0.637042
 w=    0.088559 a.u., Optical Rotation Beta=     -0.6683 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -279.72 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 5.50D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.22D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 4.25D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 5.06D-02 4.59D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 4.67D-04 3.03D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 5.82D-06 2.71D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 3.33D-08 2.48D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 9.17D-11 9.54D-07.
     29 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.40D-13 3.14D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.00D-15
 Solved reduced A of dimension   209 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.27D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.27D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.11D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928165D+02 -0.565056D+00 -0.245113D+01
      2  -0.565056D+00  0.759654D+02 -0.210094D+01
      3  -0.245113D+01 -0.210094D+01  0.642000D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.394240D+01  0.102518D+01 -0.682958D+00
      2   0.509100D+00 -0.899576D+01 -0.296968D+02
      3   0.934462D+01  0.167228D+02  0.705831D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.982252D+02 -0.185883D+02 -0.163005D+02
      2   0.558057D+02  0.131280D+02  0.548650D+01
      3   0.424195D+02  0.546026D+01  0.108140D+02
      4  -0.237978D+02 -0.158941D+02 -0.183980D+02
      5  -0.596881D+01 -0.191653D+02 -0.465218D+02
      6  -0.491371D+01  0.134853D+02  0.114119D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.993190D+01 -0.206120D+01 -0.111462D+01 -0.544520D+01 -0.232747D+01
      2  -0.206120D+01  0.434684D+00  0.284276D+00 -0.232747D+01  0.403018D+01
      3  -0.111462D+01  0.284276D+00 -0.422907D+00 -0.608331D+00  0.726125D-01
                 6             7             8             9            10 
      1  -0.608331D+00 -0.493051D+01 -0.914636D-01 -0.147618D+01 -0.172156D+02
      2   0.726125D-01 -0.914636D-01 -0.119649D+01 -0.874071D+00  0.197360D+01
      3  -0.160270D+01 -0.147618D+01 -0.874071D+00  0.513388D+01 -0.347149D+00
                11            12            13            14            15 
      1   0.197360D+01 -0.347149D+00  0.456164D+01 -0.314833D+01  0.160205D+00
      2  -0.271261D+01 -0.523413D+00 -0.314833D+01  0.132996D-01 -0.802288D+00
      3  -0.523413D+00 -0.101545D+01  0.160205D+00 -0.802288D+00  0.301169D+01
                16            17            18            19            20 
      1  -0.111787D+01 -0.307508D+00 -0.250881D+01 -0.125847D+01  0.102659D+01
      2  -0.307508D+00 -0.171920D+01  0.253055D+01  0.102659D+01  0.502952D+00
      3  -0.250881D+01  0.253055D+01 -0.726825D+01  0.102320D+01 -0.233050D+00
                21            22            23            24            25 
      1   0.102320D+01  0.520676D+01  0.698391D+00  0.315013D+00  0.545640D+01
      2  -0.233050D+00  0.698391D+00 -0.148453D+01 -0.778007D+00 -0.235020D+00
      3   0.855560D+00  0.315013D+00 -0.778007D+00  0.226216D+01  0.152961D+01
                26            27            28            29            30 
      1  -0.235020D+00  0.152961D+01  0.553616D+01  0.430643D+00 -0.294352D+00
      2  -0.117815D-01  0.296229D+01  0.430643D+00  0.177911D+01  0.915541D-01
      3   0.296229D+01 -0.522014D+01 -0.294352D+00  0.915541D-01 -0.121055D+01
                31            32            33            34            35 
      1  -0.155738D+01  0.169573D+00 -0.665060D+00 -0.314623D+00 -0.678013D+00
      2   0.169573D+00  0.208891D+01 -0.125145D+01 -0.678013D+00 -0.322227D+01
      3  -0.665060D+00 -0.125145D+01 -0.184281D+01 -0.145587D+01 -0.220038D+01
                36            37            38            39            40 
      1  -0.145587D+01  0.200904D+01 -0.121100D+00 -0.733400D+00  0.278228D+01
      2  -0.220038D+01 -0.121100D+00 -0.159890D+01  0.167734D+01 -0.354172D+01
      3  -0.211609D+01 -0.733400D+00  0.167734D+01 -0.938960D-01  0.147445D+01
                41            42            43            44            45 
      1  -0.354172D+01  0.147445D+01 -0.279575D+00  0.209390D+01 -0.458635D+00
      2   0.493481D+01 -0.794553D+00  0.209390D+01 -0.121845D+01 -0.661386D+00
      3  -0.794553D+00  0.164223D+00 -0.458635D+00 -0.661386D+00  0.615661D+00
                46            47            48            49            50 
      1   0.482619D+01 -0.404542D+01  0.144711D+01 -0.705886D+01  0.443078D+01
      2  -0.404542D+01  0.310161D+01 -0.109042D+01  0.443078D+01 -0.109587D+02
      3   0.144711D+01 -0.109042D+01  0.105618D+01 -0.728650D+00  0.178945D+01
                51            52            53            54            55 
      1  -0.728650D+00  0.173834D+01 -0.952660D+00  0.207807D+01  0.635180D+01
      2   0.178945D+01 -0.952660D+00  0.133535D+01 -0.278733D+01  0.121795D+01
      3  -0.241369D+01  0.207807D+01 -0.278733D+01  0.219017D+01 -0.252191D+01
                56            57            58            59            60 
      1   0.121795D+01 -0.252191D+01 -0.164775D+01  0.387904D+01  0.457887D+00
      2   0.285665D+01 -0.691976D+00  0.387904D+01 -0.735833D+00 -0.696983D+00
      3  -0.691976D+00  0.151964D+01  0.457887D+00 -0.696983D+00 -0.787042D-01
                61            62            63            64            65 
      1  -0.302446D+01 -0.104444D+01  0.183586D+01 -0.460434D+00 -0.699380D+00
      2  -0.104444D+01 -0.923582D-01  0.133843D+01 -0.699380D+00 -0.404385D+00
      3   0.183586D+01  0.133843D+01 -0.284682D+01  0.963564D+00  0.774043D-01
                66            67            68            69            70 
      1   0.963564D+00 -0.146277D+01 -0.409228D+00  0.399403D-01  0.823742D+00
      2   0.774043D-01 -0.409228D+00 -0.132923D+01  0.155143D+01  0.731265D-01
      3  -0.843750D+00  0.399403D-01  0.155143D+01 -0.182127D+01 -0.264395D+00
                71            72            73            74            75 
      1   0.731265D-01 -0.264395D+00 -0.530082D+00  0.405079D+00 -0.785988D+00
      2   0.211554D+01 -0.190767D+01  0.405079D+00  0.821849D-01  0.115096D-01
      3  -0.190767D+01  0.716212D+01 -0.785988D+00  0.115096D-01  0.804047D+00
                76            77            78            79            80 
      1   0.159528D+01  0.493307D+00 -0.124865D+00 -0.183054D+01 -0.150268D+00
      2   0.493307D+00  0.737854D-01 -0.938891D+00 -0.150268D+00 -0.927466D+00
      3  -0.124865D+00 -0.938891D+00  0.144921D+01  0.111424D+01 -0.213713D-02
                81            82            83            84            85 
      1   0.111424D+01  0.267246D+00 -0.775392D+00  0.149005D+00 -0.259164D+01
      2  -0.213713D-02 -0.775392D+00  0.348206D+00  0.985145D-01  0.169618D+01
      3  -0.754396D+01  0.149005D+00  0.985145D-01  0.188019D+00  0.272319D+00
                86            87            88            89            90 
      1   0.169618D+01  0.272319D+00  0.134892D+01 -0.640049D-01  0.362737D+00
      2  -0.691408D+01 -0.753993D+00 -0.640049D-01  0.347207D+00 -0.797630D+00
      3  -0.753993D+00 -0.816109D+00  0.362737D+00 -0.797630D+00 -0.423198D+00
                91            92            93            94            95 
      1  -0.214874D+01  0.173634D+01  0.101932D+01  0.420865D+01 -0.372602D+00
      2   0.173634D+01 -0.132094D+01 -0.173573D-01 -0.372602D+00  0.446320D+01
      3   0.101932D+01 -0.173573D-01 -0.437826D+00 -0.133494D+01 -0.988504D+00
                96            97            98            99           100 
      1  -0.133494D+01  0.617070D-01 -0.257814D+00  0.380776D+00 -0.717910D+01
      2  -0.988504D+00 -0.257814D+00 -0.875488D+00  0.888423D+00  0.339852D+00
      3   0.164463D+01  0.380776D+00  0.888423D+00 -0.148141D+01 -0.704509D+00
               101           102           103           104           105 
      1   0.339852D+00 -0.704509D+00  0.160702D+01 -0.174572D+01 -0.141427D+00
      2  -0.405240D+01 -0.368841D+00 -0.174572D+01  0.249551D+01  0.147418D+00
      3  -0.368841D+00 -0.647792D+00 -0.141427D+00  0.147418D+00  0.743451D+00
               106           107           108           109           110 
      1  -0.143564D+01 -0.169834D+00 -0.526111D-01  0.108072D+01  0.108363D+01
      2  -0.169834D+00 -0.248318D+00  0.878995D+00  0.108363D+01  0.126196D+01
      3  -0.526111D-01  0.878995D+00 -0.999731D-01  0.741194D+00  0.619842D+00
               111           112           113           114           115 
      1   0.741194D+00  0.854997D+00  0.881923D+00  0.501552D+00  0.108525D+01
      2   0.619842D+00  0.881923D+00  0.397659D+01  0.227927D+01  0.102914D+01
      3   0.151741D+01  0.501552D+00  0.227927D+01  0.242939D+01  0.136989D+01
               116           117           118           119           120 
      1   0.102914D+01  0.136989D+01 -0.121067D+01 -0.511195D+00  0.115852D+01
      2   0.361703D+01  0.336270D+01 -0.511195D+00 -0.278119D+00  0.646198D-01
      3   0.336270D+01  0.374180D+01  0.115852D+01  0.646198D-01 -0.126869D+01
               121           122           123           124           125 
      1  -0.105302D+01 -0.704129D+00  0.381909D+00  0.241886D+01  0.754851D+00
      2  -0.704129D+00 -0.653921D+00  0.116448D+01  0.754851D+00  0.209670D+01
      3   0.381909D+00  0.116448D+01 -0.312947D+01 -0.245467D+01 -0.273079D+01
               126 
      1  -0.245467D+01
      2  -0.273079D+01
      3   0.815621D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.702193D+00 -0.654157D-02  0.657102D+00  0.105321D+01 -0.420695D+01
      2   0.438569D+01 -0.196048D+01  0.240862D+00  0.884070D-01 -0.725211D+00
      3  -0.478277D+01  0.634199D+01  0.276348D+01  0.128097D+02  0.540687D+01
                 6             7             8             9            10 
      1  -0.430021D+01 -0.145269D+01  0.186598D+01  0.477127D+01 -0.842793D+00
      2   0.575586D+00 -0.108717D+02  0.104499D+01 -0.358661D+01 -0.463663D+01
      3   0.246737D+00  0.169720D+01 -0.837705D+00  0.330260D+00  0.128993D+02
                11            12            13            14            15 
      1   0.125191D+01 -0.141232D+01  0.322615D+01 -0.162863D+00 -0.827695D+01
      2   0.138456D+01  0.786644D+01 -0.145654D+01  0.107874D+01 -0.776532D+01
      3  -0.128850D+02 -0.171820D+01  0.918636D+01  0.197477D+01 -0.241585D+01
                16            17            18            19            20 
      1  -0.343781D+00  0.713856D+01 -0.176242D+01 -0.733735D+00  0.921942D-01
      2  -0.920859D+01 -0.813631D+01  0.213339D+02  0.118946D+02  0.915259D+00
      3   0.584077D+00 -0.593440D+01  0.825199D+01 -0.684587D+01 -0.873009D+01
                21            22            23            24            25 
      1  -0.295027D-01 -0.341860D+01 -0.117354D+01  0.146842D+01  0.240272D+00
      2   0.506202D+01  0.342092D+00 -0.709502D+00 -0.618397D+00 -0.508529D+01
      3  -0.138666D+01 -0.267443D+00  0.149153D+01  0.280947D+01 -0.198175D+01
                26            27            28            29            30 
      1   0.357694D+01  0.196223D+00 -0.211990D+00  0.815675D+00  0.186388D+01
      2   0.164691D+01 -0.320676D+01 -0.187807D+01 -0.501497D+00  0.277813D+01
      3   0.129945D+01 -0.881594D+00  0.208906D+02 -0.359305D+01  0.119370D+01
                31            32            33            34            35 
      1   0.205215D+01  0.616175D+01 -0.194352D+01  0.296705D+01  0.855654D+01
      2  -0.604023D+00 -0.365175D+00  0.253988D+00 -0.376461D+01  0.357456D-01
      3   0.679489D+00 -0.174963D+01 -0.142947D+01  0.163412D+01 -0.126495D-01
                36            37            38            39            40 
      1   0.555307D+01  0.193777D+01  0.140093D+01 -0.330528D+01  0.141193D+01
      2  -0.755283D+00 -0.126195D+02  0.217802D+00 -0.465730D+01 -0.371661D+01
      3  -0.353433D+01  0.105445D+02  0.373341D+01 -0.809236D+00  0.658864D+01
                41            42            43            44            45 
      1   0.669594D+01  0.512756D+01 -0.304801D+00  0.578622D+01 -0.686945D+01
      2  -0.889691D+00  0.431947D+01 -0.147808D+02  0.118472D+01  0.697852D+01
      3  -0.143996D+02 -0.157745D+01  0.222099D+00 -0.326393D+01 -0.520980D+00
                46            47            48            49            50 
      1  -0.279550D+00  0.103119D+01  0.446808D+01  0.932802D+00 -0.316876D+01
      2   0.244957D+01 -0.928257D+00  0.684245D+01  0.453761D+01  0.259940D+01
      3  -0.296991D+00 -0.880598D+01  0.160214D+01  0.498845D+01  0.216592D+02
                51            52            53            54            55 
      1  -0.959241D+01  0.320986D-01  0.213125D+01  0.264632D+01  0.231481D+01
      2  -0.717613D+01  0.299138D+01 -0.537844D+01  0.299517D+01  0.248969D+01
      3  -0.239243D+01  0.432707D+00 -0.134140D+01  0.538291D+01  0.570282D+01
                56            57            58            59            60 
      1  -0.502022D+01 -0.227793D+01 -0.545203D+01  0.269246D+01 -0.204711D+01
      2  -0.310772D+01  0.758595D+01 -0.669786D+00  0.123898D+01  0.273625D-01
      3  -0.157813D+02  0.952722D-01 -0.136645D+02  0.657890D+01  0.330735D+01
                61            62            63            64            65 
      1  -0.950063D+00  0.304190D+01  0.205478D+01 -0.132460D+00 -0.630389D+00
      2   0.453980D+01  0.179824D+01 -0.830907D+01  0.603499D+00  0.198815D+00
      3  -0.101484D+01  0.246104D+01 -0.210928D+01  0.112753D+00  0.266753D+00
                66            67            68            69            70 
      1  -0.102674D+00  0.488026D+00 -0.119264D+01 -0.433112D+00 -0.172170D+00
      2   0.109380D+00  0.887842D+00  0.105795D+01 -0.695890D+00 -0.287919D+01
      3   0.370589D+00  0.259897D+01  0.459647D+00 -0.997745D+00 -0.996083D+00
                71            72            73            74            75 
      1   0.320085D+01  0.858916D+00 -0.126507D+01 -0.718955D+00  0.348382D+00
      2  -0.815531D+00  0.286151D+01  0.174348D+01  0.412228D+00  0.435069D+00
      3  -0.438068D+00  0.800481D+00  0.401003D+00 -0.167411D+01  0.152212D+00
                76            77            78            79            80 
      1  -0.780785D+00 -0.690815D+00  0.763545D+00  0.825323D+00  0.257225D+01
      2   0.152056D+01  0.125135D+01 -0.136436D+01 -0.514738D+01 -0.372422D+00
      3   0.234075D+00  0.239593D-01 -0.717446D+00  0.111511D+01 -0.186129D+00
                81            82            83            84            85 
      1  -0.519276D+01  0.121377D+01 -0.726288D+00  0.657792D+00 -0.194445D+01
      2   0.714713D+01  0.101409D+00 -0.328304D-01  0.141386D+01 -0.152648D+01
      3  -0.518988D+00 -0.328493D+01 -0.174097D+01 -0.768059D+00  0.509856D+01
                86            87            88            89            90 
      1   0.417586D+01 -0.200935D+01  0.751488D+00 -0.284684D+00 -0.586535D-01
      2   0.167868D+01  0.389078D+00 -0.698374D+00  0.234252D+00  0.491430D+00
      3  -0.532824D+01 -0.535269D+00 -0.169941D+01  0.258697D+00 -0.822415D+00
                91            92            93            94            95 
      1  -0.400015D+01  0.422167D+01  0.479348D+00  0.535788D+01 -0.416908D+01
      2  -0.290164D+01  0.246197D+01 -0.183431D+01  0.807204D+00 -0.387371D+01
      3  -0.949292D+01  0.926771D+01  0.151089D+01  0.124326D+02 -0.140517D+02
                96            97            98            99           100 
      1  -0.230829D+01 -0.123854D+00  0.775528D+00  0.133608D+01  0.226941D+01
      2   0.313291D+01 -0.176681D+01  0.226643D+01 -0.800756D+00  0.123748D+01
      3  -0.457667D+00  0.127686D+01  0.635192D+00 -0.113380D+01 -0.251839D+02
               101           102           103           104           105 
      1  -0.417467D+00  0.242122D+01 -0.151371D+00  0.991788D+00 -0.115959D+01
      2  -0.402547D+00  0.605841D+00 -0.500031D-02  0.360413D+00 -0.119859D+01
      3  -0.356630D+01 -0.229798D+01  0.322553D+01 -0.130744D+01 -0.475492D+00
               106           107           108           109           110 
      1   0.251788D+00 -0.242648D+00  0.694289D+00 -0.886379D+00 -0.142070D+01
      2  -0.200335D+01 -0.166667D+01 -0.354308D+00 -0.301592D-01  0.488728D+00
      3  -0.450210D+01 -0.281484D+00  0.107627D+01  0.146534D+01  0.743263D+00
               111           112           113           114           115 
      1  -0.353599D+01 -0.771001D+00 -0.345100D+01 -0.531863D+01 -0.226364D+01
      2   0.848202D+00 -0.479438D+00  0.467331D+00  0.814119D+00 -0.149968D+01
      3   0.347024D+00  0.283478D+01 -0.485478D-01  0.695169D-01  0.277179D+01
               116           117           118           119           120 
      1  -0.442643D+01 -0.742552D+01 -0.858248D-01  0.127013D+00 -0.232108D+00
      2   0.780052D+00  0.132265D+01 -0.406516D+01 -0.196714D+00  0.480356D+01
      3   0.699737D+00  0.173010D+01 -0.184571D+01 -0.155965D+01 -0.486909D-02
               121           122           123           124           125 
      1  -0.778207D+00 -0.145146D+01 -0.207048D+01  0.259824D+00  0.429108D+01
      2   0.274150D+00 -0.316956D+01  0.930616D+01  0.376536D+01  0.766068D+01
      3  -0.335948D+00 -0.992340D+00  0.333997D+01  0.460220D+00  0.694165D+01
               126 
      1   0.214756D+01
      2  -0.248918D+02
      3  -0.805063D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.494252D+02  0.578463D+01  0.274735D+01  0.112767D+02  0.162468D+02
      2   0.240743D+02 -0.286870D+01 -0.230372D+01 -0.373760D+01 -0.165474D+02
      3   0.253510D+02 -0.291593D+01 -0.443632D+00 -0.753908D+01  0.300513D+00
      4   0.222030D+01 -0.117089D+02 -0.189561D+01  0.123581D+02 -0.271427D+01
      5  -0.223123D+00 -0.220416D+01 -0.658529D+01  0.196913D+01 -0.670951D+00
      6   0.240019D+01  0.311922D+00  0.837020D-01  0.110770D+00  0.226985D+00
                 6             7             8             9            10 
      1   0.863595D-01  0.115228D+02  0.146772D+00  0.113172D+02  0.104250D+03
      2  -0.301721D+01 -0.654189D+01 -0.983670D+00  0.200589D+01 -0.511874D+02
      3   0.293086D+01 -0.498090D+01  0.836898D+00 -0.133230D+02 -0.530629D+02
      4  -0.422129D+00  0.548495D+01  0.268228D+01  0.208348D+01 -0.306912D+00
      5   0.893963D+00  0.467932D+01 -0.955127D-01 -0.447826D+01  0.468598D+01
      6   0.363302D+01  0.117833D+01  0.131423D+01 -0.145962D+01  0.105272D+01
                11            12            13            14            15 
      1  -0.939251D+01  0.182640D+01 -0.207104D+02  0.547725D+00 -0.409359D+01
      2   0.707868D+01 -0.199309D+01  0.174039D+02  0.174336D+02  0.190720D+01
      3   0.231383D+01  0.166688D+00  0.330651D+01 -0.179814D+02  0.218639D+01
      4   0.299447D+02  0.468812D+01  0.319695D+02  0.679131D+01  0.586367D+01
      5   0.409546D+01  0.162090D+02 -0.134865D+00  0.619442D+01 -0.141204D+02
      6   0.690167D+00  0.565252D+00  0.235340D+01  0.329695D+01  0.102912D+02
                16            17            18            19            20 
      1  -0.585521D+00 -0.166748D+01  0.391949D+01  0.255044D+01  0.285513D+01
      2  -0.459022D+01 -0.271182D+01 -0.108185D+02  0.112071D+01 -0.208446D-01
      3   0.517574D+01  0.437930D+01  0.689903D+01 -0.367115D+01 -0.283429D+01
      4   0.311344D+01  0.915953D+01 -0.127059D+02  0.387898D+00  0.841908D+01
      5   0.254347D+02 -0.126102D+02  0.399706D+02  0.610146D+01 -0.369412D+00
      6  -0.211437D+00  0.134709D+02  0.107081D+02  0.476218D+00 -0.142184D+01
                21            22            23            24            25 
      1   0.115903D+01 -0.451162D+01  0.456927D+01 -0.489527D+01 -0.102776D+02
      2  -0.231967D+01  0.327967D+01 -0.278497D+01 -0.332984D+01  0.323673D+01
      3   0.116064D+01  0.123195D+01 -0.178431D+01  0.822510D+01  0.704092D+01
      4  -0.134875D+01 -0.702479D+01 -0.724278D+01  0.546634D+00 -0.566078D+01
      5   0.520405D+01  0.346349D+00  0.535441D+00 -0.958045D+00  0.613546D+00
      6  -0.125582D+00  0.237022D+01  0.422808D+00 -0.889730D+01 -0.136780D+01
                26            27            28            29            30 
      1  -0.650480D+01  0.366244D+01  0.330539D+01 -0.594825D+01 -0.204833D+01
      2  -0.156260D+01  0.106950D+02 -0.396037D+01  0.772336D+01  0.217903D+01
      3   0.806740D+01 -0.143574D+02  0.654979D+00 -0.177511D+01 -0.130695D+00
      4  -0.350810D+01 -0.535381D-01  0.716093D+01 -0.534915D+01 -0.178274D+01
      5   0.119749D+01 -0.912193D+00 -0.106933D+01 -0.201061D+01  0.430501D+01
      6   0.107113D+01  0.505983D+01 -0.116015D+01 -0.894550D+00 -0.496724D+01
                31            32            33            34            35 
      1   0.159632D+01 -0.115014D+02  0.667997D+01  0.168604D+01  0.927769D+01
      2   0.365842D+00  0.191598D+02 -0.540043D+01  0.266262D+00 -0.936469D+01
      3  -0.196216D+01 -0.765842D+01 -0.127954D+01 -0.195230D+01  0.870005D-01
      4   0.186629D+01  0.485861D+01 -0.290955D+01 -0.132151D+01 -0.257772D+01
      5  -0.178621D+01 -0.149708D+01 -0.919530D+00  0.162539D+01 -0.121767D+01
      6  -0.500911D+01 -0.100634D+02  0.806977D-01 -0.642733D+01 -0.846054D+01
                36            37            38            39            40 
      1   0.481213D+01 -0.583970D+01 -0.931468D+01 -0.148269D+01  0.860281D+01
      2  -0.767483D+01 -0.643582D+00  0.111665D+02 -0.352650D+01 -0.110088D+01
      3   0.286270D+01  0.648328D+01 -0.185182D+01  0.500918D+01 -0.750194D+01
      4  -0.381736D+01  0.463972D+01 -0.198181D+02  0.638694D+01 -0.296633D+02
      5  -0.295378D+01 -0.355004D+01  0.798087D+01 -0.105149D+02  0.156053D+02
      6  -0.125687D+02  0.115265D+01  0.363358D+00  0.341811D+01 -0.131438D+01
                41            42            43            44            45 
      1  -0.141396D+01  0.135869D+01  0.110778D+01  0.762397D+01 -0.324922D+01
      2  -0.124118D+02 -0.674899D+01 -0.272599D+01  0.465955D+00 -0.148649D+01
      3   0.138258D+02  0.539030D+01  0.161821D+01 -0.808992D+01  0.473571D+01
      4   0.281031D+02 -0.336075D+01  0.154521D+02  0.356475D+01  0.171265D+01
      5  -0.459916D+01  0.797041D+01 -0.298654D+01  0.102787D+01  0.678388D+01
      6   0.540112D+01 -0.844544D+01  0.110501D+01  0.286650D+01  0.513099D+01
                46            47            48            49            50 
      1   0.258119D+02 -0.947484D+01  0.390529D+01 -0.133894D+02 -0.106928D+02
      2  -0.874139D+01 -0.240177D+01 -0.280662D+01 -0.145474D+01  0.334289D+02
      3  -0.170705D+02  0.118766D+02 -0.109867D+01  0.148441D+02 -0.227361D+02
      4  -0.273283D+02  0.282448D+02 -0.609691D+01  0.363170D+02 -0.546265D+02
      5   0.106346D+02 -0.691053D+01  0.136909D+02 -0.807431D+01  0.103672D+02
      6  -0.275748D+01  0.206057D+01 -0.592076D+01  0.463708D+01 -0.597643D+01
                51            52            53            54            55 
      1   0.213418D+01  0.395611D+01  0.526518D+00 -0.124386D+01  0.410971D+02
      2  -0.346363D+00 -0.173599D+01 -0.129874D+01 -0.120563D+01 -0.245702D+02
      3  -0.178781D+01 -0.222012D+01  0.772221D+00  0.244949D+01 -0.165269D+02
      4   0.821260D+01 -0.750050D+01  0.572805D+01 -0.140464D+02  0.179113D+02
      5  -0.153793D+02  0.154700D+02 -0.140289D+02  0.108778D+02 -0.142033D+02
      6   0.140335D+02 -0.690542D+01  0.118760D+02 -0.610907D+01 -0.288501D+01
                56            57            58            59            60 
      1   0.478862D+01 -0.730180D+01 -0.692729D+01  0.114317D+02  0.304687D+01
      2   0.533681D-01  0.906087D+01  0.767693D+01 -0.326720D+01 -0.637263D+00
      3  -0.484199D+01 -0.175907D+01 -0.749649D+00 -0.816451D+01 -0.240961D+01
      4   0.208341D+02 -0.590604D+01  0.198593D+02  0.610911D+01 -0.257967D+01
      5  -0.493429D+01  0.168937D+02 -0.141618D+01 -0.419092D+01  0.111530D+01
      6  -0.210883D+01  0.414486D+01 -0.756144D+00 -0.221092D+01  0.681281D+01
                61            62            63            64            65 
      1  -0.194640D+01 -0.210583D+01  0.197155D+01 -0.550950D+00 -0.151962D+00
      2   0.372679D+01  0.165665D+01 -0.111603D+02 -0.345563D+01 -0.849889D+00
      3  -0.178039D+01  0.449176D+00  0.918870D+01  0.400658D+01  0.100185D+01
      4  -0.682562D+01 -0.631641D+01  0.699748D+01  0.114982D+00  0.760695D+00
      5   0.165822D+02  0.631366D+01 -0.184308D+02 -0.119149D+01 -0.135620D+01
      6   0.234840D+01  0.580148D+01 -0.400382D+01 -0.161920D+01 -0.480556D+00
                66            67            68            69            70 
      1   0.826779D+00  0.265655D-01 -0.439550D+01  0.429039D+01  0.219234D+01
      2   0.112080D+01 -0.120747D+01 -0.916198D+00  0.226258D+01  0.375603D+00
      3  -0.194757D+01  0.118091D+01  0.531170D+01 -0.655297D+01 -0.256795D+01
      4  -0.716269D+00  0.291089D+01  0.531146D+00  0.114899D+00 -0.580676D+00
      5   0.478634D+01 -0.153353D+01  0.153572D+00  0.919116D-01  0.425140D+01
      6   0.166722D+00 -0.931731D+00 -0.460479D+01  0.813208D+01  0.833739D+00
                71            72            73            74            75 
      1   0.364318D+01 -0.177520D+02  0.383018D+01 -0.581967D+00  0.213081D+01
      2   0.452461D+01 -0.139893D+02 -0.477503D+01 -0.419352D-01  0.705166D+00
      3  -0.816779D+01  0.317413D+02  0.944848D+00  0.623902D+00 -0.283598D+01
      4   0.964013D+00 -0.416384D+00 -0.151751D+00  0.146143D+01  0.801848D+00
      5  -0.555105D+00  0.150924D+01 -0.109082D+01  0.172790D+00  0.552758D+01
      6   0.580095D+01 -0.718201D+01 -0.198240D+00 -0.475072D+00 -0.373975D+00
                76            77            78            79            80 
      1  -0.339963D+01 -0.436524D+01  0.261598D+01  0.583382D+01 -0.934656D-01
      2   0.139504D+01  0.170963D+01  0.178644D+01 -0.435336D+00  0.123255D+01
      3   0.200458D+01  0.265560D+01 -0.440242D+01 -0.539849D+01 -0.113908D+01
      4  -0.427454D+00 -0.490932D+00  0.128473D+01  0.154873D+01  0.793378D+00
      5   0.211652D+00  0.100551D+01 -0.163580D+01  0.189993D+01 -0.805330D-01
      6  -0.547050D+00 -0.623954D+00  0.413541D+01 -0.956043D+00  0.364285D+01
                81            82            83            84            85 
      1  -0.209151D+02  0.162355D+01  0.264938D+01 -0.293042D-01  0.103668D+02
      2  -0.909723D+01  0.187607D+01 -0.325687D+01  0.439460D+00 -0.945899D+01
      3   0.300123D+02 -0.349962D+01  0.607484D+00 -0.410156D+00 -0.907833D+00
      4  -0.161465D+01 -0.122409D+01  0.684420D+01  0.863609D+00  0.207127D+01
      5   0.749416D+01 -0.377009D+00  0.127238D+01  0.217573D+01  0.260043D+00
      6   0.438317D+01  0.285944D+00 -0.429463D+00 -0.487666D+00 -0.121302D+01
                86            87            88            89            90 
      1  -0.226974D+02 -0.307779D+01 -0.222146D+01  0.245527D+00 -0.454740D+01
      2   0.303653D+02  0.228146D+01  0.187088D+01 -0.846146D+00  0.240646D+01
      3  -0.766790D+01  0.796331D+00  0.350573D+00  0.600619D+00  0.214095D+01
      4   0.451829D+01  0.383979D+00  0.203980D+00 -0.679463D+00  0.842892D-01
      5   0.140610D+00  0.407742D+00  0.879026D+00  0.475480D+00  0.392878D+00
      6   0.478597D+01  0.411215D+01 -0.178506D+01  0.492801D+01  0.967382D+00
                91            92            93            94            95 
      1  -0.132414D+02  0.631709D+01  0.163322D+01  0.138336D+02 -0.940533D+01
      2   0.103397D+02 -0.303135D+01 -0.312341D+01 -0.777687D+01  0.103782D+02
      3   0.290174D+01 -0.328575D+01  0.149019D+01 -0.605671D+01 -0.972854D+00
      4   0.165459D+01 -0.301266D+01  0.144274D+01  0.463176D+01  0.154665D+02
      5   0.367575D+01  0.167685D+00 -0.395012D+01 -0.520840D+01 -0.335739D+01
      6   0.201448D+01  0.855088D-01 -0.366974D-01 -0.335772D+01 -0.506894D+01
                96            97            98            99           100 
      1  -0.704380D+00  0.157069D+01  0.232201D+01 -0.308745D+01  0.570637D+01
      2   0.695546D+00 -0.952801D+00 -0.154954D+01  0.957115D+00  0.926111D+00
      3   0.883420D-02 -0.617891D+00 -0.772463D+00  0.213034D+01 -0.663248D+01
      4  -0.559597D+01 -0.331365D+00 -0.249850D+01  0.266301D+01 -0.121886D+02
      5   0.636621D+01  0.201894D+01  0.266102D+01 -0.249270D+01 -0.215464D+01
      6   0.426226D+01  0.675537D+00  0.391575D+01 -0.419035D+01 -0.868283D+00
               101           102           103           104           105 
      1   0.111308D+02  0.250456D+01  0.369934D+01 -0.351520D+01 -0.508328D+00
      2  -0.150278D+02 -0.107243D+01 -0.670252D+01  0.771332D+01  0.158856D-01
      3   0.389702D+01 -0.143212D+01  0.300319D+01 -0.419813D+01  0.492443D+00
      4   0.923518D+01 -0.102149D+01  0.777920D+01 -0.932762D+01 -0.372762D+00
      5   0.326344D+00 -0.683409D+00  0.681705D+00 -0.896789D+00 -0.170875D+01
      6  -0.260526D+01 -0.372359D+01 -0.140701D+01  0.104422D+01  0.266252D+01
               106           107           108           109           110 
      1  -0.578685D-01  0.594213D+00 -0.190046D+01 -0.204170D+01 -0.271261D+01
      2  -0.697457D-01 -0.976348D+00  0.105427D+01  0.228656D+01  0.320473D+01
      3   0.127614D+00  0.382135D+00  0.846188D+00 -0.244861D+00 -0.492121D+00
      4  -0.176378D+01 -0.556740D+00 -0.218674D+01  0.309049D+01  0.617441D+01
      5   0.186000D+01 -0.202408D+01 -0.949617D+00  0.232636D+01  0.348222D+01
      6  -0.248086D+00  0.434377D+01 -0.344669D+00  0.436786D+01  0.503690D+01
               111           112           113           114           115 
      1  -0.217676D+01 -0.253534D+01 -0.135556D+02 -0.875626D+01 -0.351756D+01
      2   0.108555D+01  0.294277D+01  0.156409D+02  0.860821D+01  0.163886D+01
      3   0.109121D+01 -0.407430D+00 -0.208531D+01  0.148046D+00  0.187870D+01
      4   0.454312D+01  0.461297D+01  0.394071D+01  0.270895D+01  0.399547D+01
      5   0.443936D+01  0.127073D+01  0.229219D+01  0.170619D+01  0.396282D+01
      6   0.657848D+01  0.345645D+01  0.159008D+02  0.144009D+02  0.645901D+01
               116           117           118           119           120 
      1  -0.133499D+02 -0.137443D+02  0.667909D+01  0.329776D+01 -0.696274D+01
      2   0.104540D+02  0.664464D+01 -0.516746D+01 -0.135078D+01  0.418866D+01
      3   0.289584D+01  0.709964D+01 -0.151163D+01 -0.194698D+01  0.277408D+01
      4   0.419153D+01  0.500308D+01  0.345440D+01  0.393565D+01 -0.205950D+01
      5   0.322346D+01  0.441028D+01 -0.601554D+01 -0.181350D+01  0.127022D+02
      6   0.192021D+02  0.197982D+02 -0.226170D+01 -0.132855D+00  0.678390D+00
               121           122           123           124           125 
      1   0.244825D+01 -0.189677D+01  0.322380D+01 -0.762903D+01  0.742172D+00
      2  -0.237851D+01  0.138508D+01 -0.878486D+00  0.757093D+01  0.236041D+01
      3  -0.697430D-01  0.511695D+00 -0.234532D+01  0.581002D-01 -0.310259D+01
      4   0.555584D+01  0.351823D+01 -0.632575D+01 -0.581447D+01 -0.109466D+02
      5  -0.219143D+01 -0.547663D+01  0.161702D+02  0.165258D+02  0.151479D+02
      6  -0.842895D+00 -0.463131D+01  0.898620D+01  0.473609D+01  0.619218D+01
               126 
      1  -0.204306D+01
      2  -0.111312D+02
      3   0.131742D+02
      4   0.162970D+02
      5  -0.436727D+02
      6  -0.122904D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 20:38:37 2021, MaxMem=  5368709120 cpu:            2826.5 elap:             354.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -88.87783 -19.18929 -19.13542 -14.35814 -10.32529
 Alpha  occ. eigenvalues --  -10.25882 -10.24666  -7.96775  -5.93718  -5.93356
 Alpha  occ. eigenvalues --   -5.92720  -1.10305  -1.02222  -0.92732  -0.81444
 Alpha  occ. eigenvalues --   -0.73467  -0.64404  -0.61082  -0.55088  -0.53859
 Alpha  occ. eigenvalues --   -0.50966  -0.47247  -0.45505  -0.44214  -0.42028
 Alpha  occ. eigenvalues --   -0.41376  -0.38730  -0.35921  -0.33104  -0.31482
 Alpha  occ. eigenvalues --   -0.28003  -0.26960
 Alpha virt. eigenvalues --   -0.02437  -0.01425   0.00672   0.01051   0.02705
 Alpha virt. eigenvalues --    0.03717   0.05506   0.06384   0.06839   0.07833
 Alpha virt. eigenvalues --    0.08373   0.09029   0.10001   0.11388   0.12283
 Alpha virt. eigenvalues --    0.12902   0.13655   0.14019   0.15357   0.16268
 Alpha virt. eigenvalues --    0.17012   0.17781   0.18591   0.19679   0.20233
 Alpha virt. eigenvalues --    0.21302   0.22451   0.22739   0.23710   0.24133
 Alpha virt. eigenvalues --    0.26311   0.27250   0.27628   0.28656   0.29733
 Alpha virt. eigenvalues --    0.30221   0.31669   0.31976   0.33119   0.33216
 Alpha virt. eigenvalues --    0.34164   0.34526   0.34955   0.36043   0.36899
 Alpha virt. eigenvalues --    0.37523   0.38205   0.39196   0.39599   0.40871
 Alpha virt. eigenvalues --    0.42446   0.42928   0.43126   0.43580   0.45108
 Alpha virt. eigenvalues --    0.46201   0.47270   0.47636   0.48169   0.48955
 Alpha virt. eigenvalues --    0.49876   0.50738   0.51343   0.52375   0.54050
 Alpha virt. eigenvalues --    0.54865   0.55861   0.56270   0.57259   0.58858
 Alpha virt. eigenvalues --    0.60316   0.61319   0.62564   0.63663   0.63990
 Alpha virt. eigenvalues --    0.68329   0.69124   0.70204   0.72662   0.73002
 Alpha virt. eigenvalues --    0.74519   0.75209   0.76685   0.78462   0.79097
 Alpha virt. eigenvalues --    0.80184   0.81336   0.83952   0.85671   0.86965
 Alpha virt. eigenvalues --    0.90281   0.91931   0.92982   0.95590   0.96355
 Alpha virt. eigenvalues --    0.97568   0.99750   1.01884   1.03919   1.04891
 Alpha virt. eigenvalues --    1.06242   1.06911   1.08682   1.11379   1.14438
 Alpha virt. eigenvalues --    1.16935   1.18852   1.19400   1.22772   1.27307
 Alpha virt. eigenvalues --    1.28456   1.31048   1.34482   1.35417   1.39318
 Alpha virt. eigenvalues --    1.46477   1.47413   1.51116   1.54190   1.60543
 Alpha virt. eigenvalues --    1.62237   1.64350   1.67757   1.68675   1.70666
 Alpha virt. eigenvalues --    1.72004   1.74930   1.76499   1.78072   1.80005
 Alpha virt. eigenvalues --    1.81191   1.83819   1.86746   1.90334   1.93387
 Alpha virt. eigenvalues --    1.95274   1.97277   2.01405   2.02181   2.04025
 Alpha virt. eigenvalues --    2.08290   2.08960   2.11050   2.13306   2.15501
 Alpha virt. eigenvalues --    2.18508   2.19876   2.24510   2.27926   2.29538
 Alpha virt. eigenvalues --    2.31468   2.32858   2.37033   2.40893   2.48292
 Alpha virt. eigenvalues --    2.50602   2.52980   2.62334   2.73954   2.82147
 Alpha virt. eigenvalues --    2.84316   2.86957   2.88071   2.94228   2.97216
 Alpha virt. eigenvalues --    3.01684   3.05079   3.09524   3.12503   3.17179
 Alpha virt. eigenvalues --    3.26305   3.36874   3.44524   3.54714   3.61680
 Alpha virt. eigenvalues --    3.82070   3.94198
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.540790   0.275230   0.244102  -0.035522  -0.002580  -0.014446
     2  S    0.275230  15.826410  -0.219368  -0.018069   0.056701  -0.003176
     3  C    0.244102  -0.219368   6.029658  -0.209774  -0.393799   0.076533
     4  N   -0.035522  -0.018069  -0.209774   7.592068  -0.056884   0.010254
     5  C   -0.002580   0.056701  -0.393799  -0.056884   5.677108   0.085216
     6  O   -0.014446  -0.003176   0.076533   0.010254   0.085216   8.305814
     7  O   -0.009853  -0.006504   0.013594  -0.023580   0.000091   0.058548
     8  H    0.034100  -0.009068   0.113340  -0.076911   0.022904  -0.009901
     9  H    0.326061  -0.055631   0.153115  -0.060400  -0.028388   0.002682
    10  H    0.259437   0.026921  -0.015900   0.031824   0.018321  -0.001797
    11  H   -0.005515  -0.000992  -0.070751  -0.040075   0.126570  -0.022880
    12  H   -0.043816   0.034026   0.036240  -0.037577   0.012148  -0.001944
    13  H    0.023514   0.003816   0.161025   0.035349   0.028696  -0.004399
    14  H    0.007771   0.319759   0.012161  -0.001673  -0.001099   0.000628
               7          8          9         10         11         12
     1  C   -0.009853   0.034100   0.326061   0.259437  -0.005515  -0.043816
     2  S   -0.006504  -0.009068  -0.055631   0.026921  -0.000992   0.034026
     3  C    0.013594   0.113340   0.153115  -0.015900  -0.070751   0.036240
     4  N   -0.023580  -0.076911  -0.060400   0.031824  -0.040075  -0.037577
     5  C    0.000091   0.022904  -0.028388   0.018321   0.126570   0.012148
     6  O    0.058548  -0.009901   0.002682  -0.001797  -0.022880  -0.001944
     7  O    8.107055  -0.015011   0.005631  -0.003114   0.212777   0.003310
     8  H   -0.015011   1.153499   0.017671   0.003560   0.029404   0.093591
     9  H    0.005631   0.017671   0.696727  -0.017407   0.003180   0.004653
    10  H   -0.003114   0.003560  -0.017407   0.762215   0.001488   0.001230
    11  H    0.212777   0.029404   0.003180   0.001488   0.506288   0.020135
    12  H    0.003310   0.093591   0.004653   0.001230   0.020135   0.926104
    13  H   -0.004043  -0.088790   0.002663  -0.005343  -0.030553  -0.128219
    14  H    0.000266  -0.007972   0.003609  -0.008581  -0.000292  -0.005317
              13         14
     1  C    0.023514   0.007771
     2  S    0.003816   0.319759
     3  C    0.161025   0.012161
     4  N    0.035349  -0.001673
     5  C    0.028696  -0.001099
     6  O   -0.004399   0.000628
     7  O   -0.004043   0.000266
     8  H   -0.088790  -0.007972
     9  H    0.002663   0.003609
    10  H   -0.005343  -0.008581
    11  H   -0.030553  -0.000292
    12  H   -0.128219  -0.005317
    13  H    0.975731   0.001778
    14  H    0.001778   0.463117
 Mulliken charges:
               1
     1  C    0.400729
     2  S   -0.230055
     3  C    0.069824
     4  N   -0.109031
     5  C    0.454996
     6  O   -0.481132
     7  O   -0.339168
     8  H   -0.260416
     9  H   -0.054166
    10  H   -0.052855
    11  H    0.271218
    12  H    0.085436
    13  H    0.028777
    14  H    0.215844
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.293707
     2  S   -0.014211
     3  C   -0.190591
     4  N    0.005182
     5  C    0.454996
     6  O   -0.481132
     7  O   -0.067951
 Electronic spatial extent (au):  <R**2>=           1109.3112
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.9695    Y=              2.6169    Z=              1.2821  Tot=              4.1605
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.8422   YY=            -50.6305   ZZ=            -46.8605
   XY=              5.5969   XZ=             -1.4285   YZ=              2.2678
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.3978   YY=              2.8139   ZZ=              6.5839
   XY=              5.5969   XZ=             -1.4285   YZ=              2.2678
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -9.1516  YYY=             14.0233  ZZZ=              2.0264  XYY=             -1.7746
  XXY=             12.5684  XXZ=             10.1626  XZZ=              0.7668  YZZ=              3.2979
  YYZ=              2.2023  XYZ=              6.1516
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1123.4490 YYYY=           -277.7738 ZZZZ=           -115.3271 XXXY=             14.7439
 XXXZ=            -20.6635 YYYX=             13.3256 YYYZ=             11.7366 ZZZX=             -2.6206
 ZZZY=              0.7118 XXYY=           -239.5261 XXZZ=           -189.9668 YYZZ=            -62.4989
 XXYZ=             -3.5476 YYXZ=             -7.0905 ZZXY=              4.9097
 N-N= 3.760379461345D+02 E-N=-2.453607447396D+03  KE= 7.174200776668D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 20:38:38 2021, MaxMem=  5368709120 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.15728074D+00 1.02435809D+00 5.10759384D-01
 Polarizability= 8.39122357D+01-1.22661263D+00 6.70540663D+01
                -2.45923502D+00-2.72873624D+00 5.72487413D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        1.2257    1.2256       -0.2832   -0.2825
 2     -1.2257   -1.2256        1.0507    1.0505       -8.4259   -8.4256
 3      0.2832    0.2825       14.3091   14.3082       -1.0503   -1.0505
 4     -1.0507   -1.0505        0.0000    0.0000        0.2826    0.2825
 5     -5.8832   -5.8827       -0.2826   -0.2825        1.2258    1.2256
 6      1.0503    1.0505       -1.2258   -1.2256        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -3.6767   -3.6767       -0.8476   -0.8476
 2     -3.1514   -3.1514        0.0000    0.0000       -0.8476   -0.8476
 3     -3.1514   -3.1514       -3.6767   -3.6767       -0.0000    0.0000
 4     -3.6767   -3.6767        3.1514    3.1514      -25.2767  -25.2767
 5      0.8476    0.8476       42.9247   42.9247       -3.1514   -3.1514
 6    -17.6480  -17.6480       -0.8476   -0.8476        3.6767    3.6767
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0034    0.0000       -4.9549   -4.9023        1.0738    1.1301
 2      4.8779    4.9023       -4.2585   -4.2019       33.7345   33.7022
 3     -1.1480   -1.1301      -57.3735  -57.2329        4.1521    4.2019
 4      4.1760    4.2019       -0.0259    0.0000       -1.0828   -1.1301
 5     23.5743   23.5307        1.1741    1.1301       -4.9046   -4.9023
 6     -4.2175   -4.2019        4.8184    4.9023       -0.0138    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0090    0.0000        8.6207    8.6617       -1.5628   -1.5343
 2     -8.7264   -8.6617      -12.8278  -12.9741       25.9445   25.8763
 3      1.6118    1.5343        6.2274    6.2318       13.0601   12.9741
 4     12.9559   12.9741        0.0706    0.0000        1.5469    1.5343
 5    -32.0783  -32.1081       -1.2395   -1.5343        8.8715    8.6617
 6    -12.9544  -12.9741       -8.7256   -8.6617        0.0077    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     13.4012   13.3862       24.9496   24.9390      -19.4948  -19.4542
 2     30.5825   30.6277       24.1432   24.0485      -19.5265  -19.4542
 3     30.5682   30.6277       25.0067   24.9390      -21.8397  -21.7870
 4      0.8284    0.8905      -17.2582  -17.2415       25.4416   25.4338
 5     -2.2233   -2.3328       30.1221   30.0379       17.2964   17.2415
 6    -55.4681  -55.4717        2.7514    2.3328       -0.6364   -0.8905
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.8885    0.0028    0.0030    0.0033    0.9683    4.2559
 Low frequencies ---   76.2789  110.7458  172.8113
 Diagonal vibrational polarizability:
       26.4147812      25.2900046      19.2838414
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     76.2785               110.7458               172.8113
 Red. masses --      6.9221                 2.6423                 6.4931
 Frc consts  --      0.0237                 0.0191                 0.1142
 IR Inten    --      2.6000                 6.3928                 9.4712
 RamAct Fr= 1--      1.1244                 0.5133                 0.4787
  Dep-P Fr= 1--      0.7267                 0.6926                 0.7499
  Dep-U Fr= 1--      0.8417                 0.8184                 0.8571
 Alpha2 Fr= 1--      0.0004                 0.0005                 0.0000
 Beta2  Fr= 1--      0.1577                 0.0700                 0.0684
 AlphaG Fr= 1--      0.0031                -0.0015                -0.0000
 Gamma2 Fr= 1--      0.8509                 0.4542                -0.1946
 Delta2 Fr= 1--      0.3439                 0.1934                -0.0513
 Raman1 Fr= 1--       4.498                  2.053                  1.915
 ROA1   Fr= 1--      92.695                 49.792                -20.324
 CID1   Fr= 1--      20.609                 24.252                -10.614
 Raman2 Fr= 1--       1.893                  0.840                  0.821
 ROA2   Fr= 1--      17.672                  9.353                 -4.261
 CID2   Fr= 1--       9.336                 11.134                 -5.192
 Raman3 Fr= 1--       3.786                  1.680                  1.641
 ROA3   Fr= 1--      92.695                 49.792                -20.324
 CID3   Fr= 1--      24.485                 29.634                -12.383
 RC180  Fr= 1--       0.683                  0.637                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03  -0.05    -0.00  -0.18   0.20    -0.13  -0.09  -0.21
     2  16    -0.03  -0.10   0.12     0.02   0.07  -0.06    -0.06   0.14   0.10
     3   6    -0.01   0.10  -0.13     0.02  -0.03   0.06    -0.05  -0.21  -0.20
     4   7     0.03   0.09  -0.24    -0.06  -0.05  -0.04    -0.10  -0.20  -0.12
     5   6    -0.01   0.01  -0.02     0.02   0.01  -0.02     0.07  -0.03  -0.02
     6   8    -0.21  -0.12  -0.17     0.03  -0.02  -0.13     0.25   0.08   0.13
     7   8     0.26   0.09   0.32    -0.01   0.08   0.06     0.07   0.10   0.13
     8   1    -0.04   0.21  -0.10     0.11   0.05   0.10    -0.09  -0.27  -0.22
     9   1    -0.13   0.04  -0.06     0.08  -0.47   0.13    -0.23  -0.00  -0.20
    10   1     0.07   0.04  -0.05    -0.10  -0.16   0.49    -0.25  -0.12  -0.31
    11   1     0.30   0.12   0.26    -0.06   0.06   0.10    -0.06  -0.01   0.02
    12   1     0.07   0.09  -0.46    -0.06  -0.12  -0.15    -0.12  -0.23  -0.02
    13   1    -0.16   0.14  -0.20    -0.16   0.03  -0.05    -0.05  -0.24  -0.11
    14   1     0.16  -0.03   0.16    -0.13   0.48   0.09     0.14   0.19   0.13
                      4                      5                      6
                      A                      A                      A
 Frequencies --    248.9407               271.4012               332.6766
 Red. masses --      1.9060                 2.0089                 2.9271
 Frc consts  --      0.0696                 0.0872                 0.1909
 IR Inten    --      4.2024                 8.5202                25.5634
 RamAct Fr= 1--      2.3511                 0.8784                 1.0789
  Dep-P Fr= 1--      0.2106                 0.2038                 0.2845
  Dep-U Fr= 1--      0.3479                 0.3387                 0.4430
 Alpha2 Fr= 1--      0.0310                 0.0118                 0.0116
 Beta2  Fr= 1--      0.1363                 0.0496                 0.0797
 AlphaG Fr= 1--      0.0476                -0.0230                -0.0251
 Gamma2 Fr= 1--      0.2296                -0.1470                 0.0908
 Delta2 Fr= 1--     -0.0287                 0.1462                 0.2063
 Raman1 Fr= 1--       9.404                  3.514                  4.316
 ROA1   Fr= 1--      21.123                 -9.439                 15.318
 CID1   Fr= 1--       2.246                 -2.686                  3.550
 Raman2 Fr= 1--       1.636                  0.595                  0.956
 ROA2   Fr= 1--       5.740                 -4.699                  0.529
 CID2   Fr= 1--       3.509                 -7.897                  0.554
 Raman3 Fr= 1--       3.272                  1.190                  1.912
 ROA3   Fr= 1--      21.123                 -9.439                 15.318
 CID3   Fr= 1--       6.456                 -7.932                  8.013
 RC180  Fr= 1--      -0.304                 -0.323                 -0.114
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.01  -0.09    -0.05   0.04   0.01    -0.02  -0.05   0.02
     2  16     0.11   0.00   0.02    -0.12  -0.06  -0.04    -0.02   0.00  -0.01
     3   6    -0.03  -0.00  -0.02     0.01   0.01  -0.02     0.02   0.03  -0.06
     4   7    -0.09  -0.01   0.03     0.11   0.03   0.07    -0.18   0.01   0.11
     5   6    -0.05   0.01   0.01     0.04  -0.01  -0.02     0.02   0.06  -0.07
     6   8    -0.09  -0.01   0.02     0.07   0.01   0.01    -0.09   0.05   0.03
     7   8    -0.06  -0.02  -0.02     0.04  -0.01  -0.01     0.24  -0.06  -0.06
     8   1    -0.08  -0.06  -0.04     0.04  -0.01  -0.02     0.14  -0.10  -0.08
     9   1     0.05   0.06  -0.08    -0.08   0.02   0.00    -0.05  -0.19  -0.02
    10   1     0.10  -0.00  -0.14    -0.01   0.04   0.02    -0.03  -0.04   0.17
    11   1    -0.03   0.01   0.03     0.07   0.02   0.04     0.38  -0.01  -0.32
    12   1    -0.08  -0.07  -0.13     0.16   0.11  -0.10    -0.29  -0.08   0.62
    13   1    -0.26  -0.02   0.10     0.01  -0.04   0.15     0.19  -0.05   0.01
    14   1     0.45   0.70   0.32     0.15   0.85   0.34    -0.04   0.08   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    352.1829               409.7320               550.5299
 Red. masses --      1.2327                 2.8004                 4.0976
 Frc consts  --      0.0901                 0.2770                 0.7317
 IR Inten    --     16.0324                 5.7726                 2.4947
 RamAct Fr= 1--      0.4937                 1.3952                 1.6999
  Dep-P Fr= 1--      0.4277                 0.2411                 0.5669
  Dep-U Fr= 1--      0.5991                 0.3885                 0.7236
 Alpha2 Fr= 1--      0.0033                 0.0170                 0.0059
 Beta2  Fr= 1--      0.0493                 0.0903                 0.2050
 AlphaG Fr= 1--      0.0226                -0.0162                -0.0010
 Gamma2 Fr= 1--     -0.2478                -0.3673                 0.3773
 Delta2 Fr= 1--      0.0577                -0.0199                 0.1153
 Raman1 Fr= 1--       1.975                  5.581                  6.799
 ROA1   Fr= 1--     -21.938                -35.894                 39.915
 CID1   Fr= 1--     -11.108                 -6.432                  5.870
 Raman2 Fr= 1--       0.592                  1.084                  2.460
 ROA2   Fr= 1--      -6.408                 -8.655                  8.134
 CID2   Fr= 1--     -10.832                 -7.983                  3.306
 Raman3 Fr= 1--       1.183                  2.168                  4.920
 ROA3   Fr= 1--     -21.938                -35.894                 39.915
 CID3   Fr= 1--     -18.541                -16.554                  8.113
 RC180  Fr= 1--       0.198                 -0.223                  0.447
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01    -0.05  -0.16  -0.04    -0.05  -0.05  -0.07
     2  16     0.02  -0.02  -0.01     0.04   0.00   0.01     0.04  -0.00   0.01
     3   6    -0.02  -0.01  -0.00    -0.03  -0.03  -0.15    -0.14   0.13  -0.11
     4   7     0.05  -0.02  -0.05     0.18   0.03   0.09    -0.08   0.25   0.05
     5   6    -0.04   0.00   0.01    -0.06   0.05  -0.07    -0.03  -0.10   0.07
     6   8    -0.03   0.00  -0.01    -0.12   0.07   0.08     0.23  -0.05  -0.09
     7   8    -0.05   0.04   0.05    -0.02   0.06  -0.02    -0.05  -0.13   0.07
     8   1    -0.04  -0.01   0.00    -0.03  -0.07  -0.16    -0.33   0.16  -0.13
     9   1     0.01  -0.02  -0.01    -0.07  -0.51  -0.13    -0.04  -0.47  -0.17
    10   1     0.01  -0.01   0.02    -0.08  -0.14   0.29    -0.04  -0.02   0.36
    11   1    -0.15  -0.04  -0.11     0.01   0.11   0.15     0.05  -0.08   0.02
    12   1    -0.02   0.10   0.56     0.28   0.23  -0.16    -0.10   0.29   0.25
    13   1     0.69  -0.01  -0.29    -0.03  -0.25   0.34     0.03   0.05   0.14
    14   1     0.10   0.20   0.08    -0.02  -0.23  -0.08     0.16  -0.10  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    655.9487               659.1046               775.6721
 Red. masses --      4.5661                 5.2890                 2.2402
 Frc consts  --      1.1575                 1.3537                 0.7941
 IR Inten    --     10.9938                 7.3955                14.9029
 RamAct Fr= 1--      1.3783                15.4865                 2.3179
  Dep-P Fr= 1--      0.3402                 0.1909                 0.2051
  Dep-U Fr= 1--      0.5077                 0.3206                 0.3404
 Alpha2 Fr= 1--      0.0125                 0.2154                 0.0311
 Beta2  Fr= 1--      0.1166                 0.8274                 0.1315
 AlphaG Fr= 1--      0.0055                 0.0813                 0.0207
 Gamma2 Fr= 1--     -0.5572                 1.6400                -1.5304
 Delta2 Fr= 1--      0.0379                 0.5718                -0.4359
 Raman1 Fr= 1--       5.513                 61.946                  9.272
 ROA1   Fr= 1--     -52.284                175.734               -160.869
 CID1   Fr= 1--      -9.484                  2.837                -17.350
 Raman2 Fr= 1--       1.399                  9.929                  1.578
 ROA2   Fr= 1--     -13.677                 34.784                -33.243
 CID2   Fr= 1--      -9.773                  3.503                -21.063
 Raman3 Fr= 1--       2.799                 19.858                  3.157
 ROA3   Fr= 1--     -52.284                175.734               -160.869
 CID3   Fr= 1--     -18.680                  8.850                -50.964
 RC180  Fr= 1--       0.015                 -0.359                 -0.319
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.06  -0.01     0.26  -0.16  -0.22     0.14   0.10  -0.01
     2  16     0.04  -0.00  -0.00    -0.16   0.04   0.04    -0.05   0.01   0.00
     3   6    -0.22  -0.06   0.17     0.08   0.01   0.06    -0.00   0.02   0.03
     4   7     0.09  -0.11  -0.02     0.02   0.00  -0.00     0.00  -0.08   0.01
     5   6    -0.13   0.17   0.15     0.16   0.14   0.28    -0.15  -0.05  -0.15
     6   8     0.04   0.19  -0.16    -0.07  -0.05  -0.07     0.03   0.08   0.00
     7   8     0.11  -0.15  -0.02    -0.02   0.00  -0.09    -0.00  -0.05   0.08
     8   1    -0.36  -0.03   0.16    -0.25  -0.02  -0.00     0.10  -0.06   0.02
     9   1    -0.01   0.18   0.06     0.38  -0.42  -0.26     0.41  -0.28  -0.05
    10   1    -0.05  -0.08  -0.22     0.08  -0.15   0.15    -0.02   0.12   0.41
    11   1     0.46   0.06  -0.21     0.00   0.03   0.03     0.03  -0.05  -0.12
    12   1     0.23   0.22  -0.30    -0.01  -0.07   0.06     0.04  -0.08  -0.14
    13   1     0.11  -0.05  -0.07     0.03   0.04  -0.03     0.00   0.06  -0.08
    14   1     0.01   0.01   0.00     0.38  -0.12  -0.00     0.59  -0.19  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    801.1477               855.5672               862.5294
 Red. masses --      2.2970                 2.0354                 1.2702
 Frc consts  --      0.8686                 0.8778                 0.5567
 IR Inten    --      1.4021                28.6318                55.7951
 RamAct Fr= 1--      4.3514                 8.6885                 3.1219
  Dep-P Fr= 1--      0.2700                 0.0594                 0.3038
  Dep-U Fr= 1--      0.4252                 0.1122                 0.4660
 Alpha2 Fr= 1--      0.0487                 0.1678                 0.0317
 Beta2  Fr= 1--      0.3083                 0.1624                 0.2425
 AlphaG Fr= 1--      0.0521                -0.1228                 0.1068
 Gamma2 Fr= 1--     -0.8477                 0.6666                 0.2587
 Delta2 Fr= 1--     -0.2181                 0.0268                 0.2411
 Raman1 Fr= 1--      17.406                 34.754                 12.488
 ROA1   Fr= 1--     -88.361                 64.848                 32.556
 CID1   Fr= 1--      -5.077                  1.866                  2.607
 Raman2 Fr= 1--       3.700                  1.949                  2.910
 ROA2   Fr= 1--     -18.601                 15.783                  4.281
 CID2   Fr= 1--      -5.027                  8.098                  1.471
 Raman3 Fr= 1--       7.400                  3.898                  5.819
 ROA3   Fr= 1--     -88.361                 64.848                 32.556
 CID3   Fr= 1--     -11.940                 16.637                  5.595
 RC180  Fr= 1--      -0.150                 -0.776                 -0.068
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18  -0.15  -0.00    -0.03   0.11   0.04    -0.00  -0.02   0.00
     2  16    -0.04   0.02   0.02     0.01  -0.02  -0.00    -0.01   0.00  -0.00
     3   6     0.04  -0.01  -0.02     0.12  -0.00  -0.11    -0.06  -0.02   0.06
     4   7     0.02   0.08  -0.02     0.03  -0.05  -0.06    -0.02   0.02  -0.03
     5   6    -0.12  -0.02  -0.09    -0.03   0.07   0.10     0.00  -0.04  -0.06
     6   8     0.02   0.07  -0.01    -0.01   0.06  -0.04     0.01  -0.02   0.04
     7   8    -0.04  -0.07   0.07    -0.08  -0.09   0.02     0.02   0.02  -0.06
     8   1     0.17   0.07   0.02     0.05  -0.01  -0.12    -0.03   0.06   0.09
     9   1    -0.00   0.35   0.09    -0.11  -0.12  -0.04     0.14   0.06   0.05
    10   1     0.38  -0.17  -0.43    -0.11   0.12   0.22    -0.04  -0.04  -0.05
    11   1     0.13   0.04   0.06     0.32   0.22   0.42     0.36   0.35   0.77
    12   1    -0.06  -0.04   0.17    -0.15  -0.40   0.37    -0.02   0.11   0.12
    13   1    -0.08  -0.09   0.13    -0.17  -0.28   0.17     0.13   0.01  -0.08
    14   1    -0.50   0.15   0.04    -0.10   0.04   0.01     0.22  -0.05  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    902.8570               951.4204              1026.8728
 Red. masses --      1.7074                 1.7138                 1.7152
 Frc consts  --      0.8200                 0.9140                 1.0656
 IR Inten    --     50.3150                64.7873                50.6663
 RamAct Fr= 1--      4.2340                 0.8002                 7.3456
  Dep-P Fr= 1--      0.6384                 0.7089                 0.2267
  Dep-U Fr= 1--      0.7793                 0.8296                 0.3696
 Alpha2 Fr= 1--      0.0085                 0.0006                 0.0929
 Beta2  Fr= 1--      0.5499                 0.1106                 0.4525
 AlphaG Fr= 1--      0.0171                -0.0011                 0.0079
 Gamma2 Fr= 1--      0.2355                 0.7516                 1.2655
 Delta2 Fr= 1--     -0.0859                 0.1124                 0.2337
 Raman1 Fr= 1--      16.936                  3.201                 29.383
 ROA1   Fr= 1--      19.858                 75.745                128.966
 CID1   Fr= 1--       1.173                 23.665                  4.389
 Raman2 Fr= 1--       6.599                  1.328                  5.430
 ROA2   Fr= 1--       6.339                 17.138                 28.502
 CID2   Fr= 1--       0.961                 12.908                  5.249
 Raman3 Fr= 1--      13.198                  2.655                 10.859
 ROA3   Fr= 1--      19.858                 75.745                128.966
 CID3   Fr= 1--       1.505                 28.525                 11.876
 RC180  Fr= 1--       0.559                  0.659                 -0.261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12  -0.08  -0.02    -0.08  -0.05  -0.08     0.00  -0.04   0.14
     2  16    -0.00   0.00  -0.02     0.01  -0.00  -0.00    -0.02   0.02  -0.02
     3   6     0.09  -0.05   0.09     0.16   0.03   0.02    -0.00   0.01  -0.15
     4   7     0.05   0.11  -0.05    -0.04  -0.00   0.08    -0.05  -0.03   0.03
     5   6    -0.02   0.00  -0.01    -0.01   0.03  -0.01     0.06   0.05   0.05
     6   8    -0.01   0.02   0.00    -0.00   0.04  -0.01    -0.01   0.01  -0.02
     7   8     0.00   0.00   0.02    -0.05  -0.06   0.04    -0.04  -0.05   0.02
     8   1     0.22   0.09   0.15     0.29  -0.15  -0.02     0.27   0.14  -0.06
     9   1     0.08   0.08   0.06    -0.18  -0.09  -0.11     0.03   0.30   0.23
    10   1    -0.29  -0.12  -0.22    -0.11  -0.05  -0.07     0.12  -0.06  -0.22
    11   1    -0.05  -0.06  -0.21     0.08   0.05   0.24    -0.06  -0.05   0.04
    12   1    -0.13  -0.29   0.27     0.07   0.09  -0.33     0.11   0.38  -0.16
    13   1    -0.27  -0.01   0.17     0.27   0.57  -0.41     0.19  -0.20   0.03
    14   1     0.59  -0.14  -0.04    -0.06   0.00  -0.00     0.57  -0.17  -0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1105.7082              1177.1561              1214.3795
 Red. masses --      2.7591                 1.2987                 2.2243
 Frc consts  --      1.9874                 1.0603                 1.9327
 IR Inten    --     15.6935                12.4494                12.9120
 RamAct Fr= 1--      2.4868                 2.2843                 6.0161
  Dep-P Fr= 1--      0.7464                 0.6222                 0.5461
  Dep-U Fr= 1--      0.8548                 0.7671                 0.7064
 Alpha2 Fr= 1--      0.0002                 0.0053                 0.0235
 Beta2  Fr= 1--      0.3543                 0.2921                 0.7083
 AlphaG Fr= 1--     -0.0004                 0.0027                -0.0473
 Gamma2 Fr= 1--     -0.4647                -2.2851                 3.2559
 Delta2 Fr= 1--     -0.0749                -1.4566                 1.4156
 Raman1 Fr= 1--       9.947                  9.137                 24.064
 ROA1   Fr= 1--     -47.009               -265.983                357.864
 CID1   Fr= 1--      -4.726                -29.110                 14.871
 Raman2 Fr= 1--       4.251                  3.505                  8.499
 ROA2   Fr= 1--     -10.554                -43.190                 66.817
 CID2   Fr= 1--      -2.483                -12.324                  7.861
 Raman3 Fr= 1--       8.502                  7.009                 16.999
 ROA3   Fr= 1--     -47.009               -265.983                357.864
 CID3   Fr= 1--      -5.529                -37.947                 21.052
 RC180  Fr= 1--       0.710                  0.534                  0.413
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.10  -0.04     0.01  -0.01   0.08    -0.03  -0.00  -0.02
     2  16    -0.00   0.01  -0.01    -0.01   0.01  -0.01    -0.00   0.01  -0.01
     3   6     0.02   0.30   0.02    -0.00  -0.07  -0.04    -0.08   0.00   0.08
     4   7     0.05  -0.17   0.04     0.03   0.05   0.01     0.02   0.00  -0.03
     5   6    -0.06  -0.05   0.00    -0.06  -0.02   0.04     0.20   0.08  -0.14
     6   8     0.03  -0.04   0.01     0.01  -0.01   0.00    -0.04   0.06  -0.01
     7   8     0.01   0.04  -0.02     0.01   0.03  -0.03    -0.02  -0.10   0.06
     8   1    -0.12   0.53   0.08    -0.30  -0.42  -0.20    -0.07  -0.14   0.04
     9   1    -0.29   0.06  -0.04    -0.30   0.06   0.05    -0.32  -0.09  -0.09
    10   1     0.46  -0.03  -0.09     0.46   0.04   0.04     0.54   0.08   0.13
    11   1     0.07   0.07  -0.03     0.12   0.09  -0.05    -0.41  -0.30   0.33
    12   1    -0.03  -0.40   0.10    -0.05  -0.28  -0.01    -0.06  -0.11   0.16
    13   1    -0.05  -0.08   0.01    -0.05   0.38  -0.16    -0.10  -0.01   0.04
    14   1     0.21  -0.07  -0.03     0.27  -0.09  -0.03     0.11  -0.04  -0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1276.1510              1298.6841              1339.4352
 Red. masses --      1.2165                 1.2574                 1.5244
 Frc consts  --      1.1672                 1.2495                 1.6114
 IR Inten    --     10.5564                 5.2452                 4.4470
 RamAct Fr= 1--      1.2906                 6.3335                 3.6305
  Dep-P Fr= 1--      0.7499                 0.2915                 0.2621
  Dep-U Fr= 1--      0.8571                 0.4515                 0.4153
 Alpha2 Fr= 1--      0.0000                 0.0666                 0.0416
 Beta2  Fr= 1--      0.1844                 0.4766                 0.2513
 AlphaG Fr= 1--     -0.0001                 0.0750                 0.0395
 Gamma2 Fr= 1--     -0.0507                -3.0250                -0.4324
 Delta2 Fr= 1--      0.7577                -0.5287                -0.5320
 Raman1 Fr= 1--       5.162                 25.334                 14.522
 ROA1   Fr= 1--      19.380               -307.323                -58.537
 CID1   Fr= 1--       3.754                -12.131                 -4.031
 Raman2 Fr= 1--       2.212                  5.719                  3.015
 ROA2   Fr= 1--      -7.279                -68.371                 -6.122
 CID2   Fr= 1--      -3.290                -11.956                 -2.030
 Raman3 Fr= 1--       4.425                 11.437                  6.031
 ROA3   Fr= 1--      19.380               -307.323                -58.537
 CID3   Fr= 1--       4.380                -26.870                 -9.706
 RC180  Fr= 1--       0.714                 -0.097                 -0.169
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.01  -0.05    -0.04  -0.02   0.02     0.09  -0.01   0.01
     2  16     0.00   0.00   0.01     0.00  -0.00   0.01     0.00  -0.00  -0.00
     3   6    -0.05  -0.02  -0.00    -0.05   0.01  -0.09    -0.16   0.09  -0.02
     4   7     0.01   0.01  -0.02     0.04  -0.00   0.05     0.05  -0.01   0.00
     5   6    -0.03   0.01   0.06     0.04   0.01  -0.01     0.02   0.01   0.03
     6   8     0.01  -0.03   0.00    -0.01   0.02  -0.01     0.01  -0.02  -0.00
     7   8     0.00   0.02  -0.01     0.00  -0.02   0.00    -0.00   0.00  -0.00
     8   1     0.66  -0.12   0.08    -0.19   0.18  -0.07     0.60  -0.34  -0.03
     9   1     0.37  -0.05   0.01     0.66   0.16   0.18    -0.32   0.05  -0.04
    10   1     0.57   0.11   0.17    -0.11  -0.04  -0.05    -0.47  -0.09  -0.06
    11   1     0.06   0.05  -0.05    -0.14  -0.09   0.11    -0.02  -0.01   0.04
    12   1     0.00   0.03   0.02    -0.07  -0.41   0.04    -0.04  -0.27   0.08
    13   1    -0.04  -0.01   0.02    -0.03   0.38  -0.15    -0.09   0.19  -0.06
    14   1    -0.10   0.02   0.01    -0.12   0.04   0.02     0.03  -0.01  -0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1372.5524              1408.4717              1467.8180
 Red. masses --      1.3481                 1.5633                 1.0844
 Frc consts  --      1.4963                 1.8272                 1.3766
 IR Inten    --     29.5188               403.3369                 6.4849
 RamAct Fr= 1--      3.3664                 3.7612                 6.4682
  Dep-P Fr= 1--      0.4620                 0.1714                 0.6276
  Dep-U Fr= 1--      0.6320                 0.2926                 0.7712
 Alpha2 Fr= 1--      0.0197                 0.0550                 0.0144
 Beta2  Fr= 1--      0.3546                 0.1834                 0.8314
 AlphaG Fr= 1--     -0.0747                 0.0115                -0.0018
 Gamma2 Fr= 1--     -0.1439                -0.4889                -0.0484
 Delta2 Fr= 1--     -0.7767                -0.2129                -0.1570
 Raman1 Fr= 1--      13.466                 15.045                 25.873
 ROA1   Fr= 1--     -38.671                -53.752                 -9.672
 CID1   Fr= 1--      -2.872                 -3.573                 -0.374
 Raman2 Fr= 1--       4.255                  2.201                  9.977
 ROA2   Fr= 1--       2.760                -10.031                  0.094
 CID2   Fr= 1--       0.649                 -4.557                  0.009
 Raman3 Fr= 1--       8.510                  4.402                 19.953
 ROA3   Fr= 1--     -38.671                -53.752                 -9.672
 CID3   Fr= 1--      -4.544                -12.210                 -0.485
 RC180  Fr= 1--       0.264                 -0.415                  0.542
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.04  -0.01     0.00   0.00  -0.01     0.01  -0.05  -0.06
     2  16    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     3   6    -0.04  -0.13  -0.04    -0.05  -0.03   0.00     0.01  -0.02  -0.00
     4   7     0.00   0.01   0.04     0.01  -0.01   0.01    -0.00   0.00   0.00
     5   6    -0.03  -0.01   0.03     0.12   0.05  -0.08    -0.00  -0.00   0.00
     6   8    -0.01   0.02  -0.01    -0.00  -0.05   0.02    -0.00   0.00  -0.00
     7   8     0.03   0.00  -0.02    -0.10  -0.01   0.06     0.00   0.00  -0.00
     8   1     0.21   0.76   0.27    -0.03   0.19   0.07    -0.01   0.06   0.01
     9   1    -0.36  -0.15  -0.13    -0.03  -0.01  -0.01    -0.13   0.67   0.12
    10   1     0.07   0.04   0.02     0.02   0.01   0.02    -0.10   0.03   0.71
    11   1    -0.10  -0.06   0.09     0.66   0.43  -0.52    -0.01  -0.01  -0.00
    12   1    -0.02  -0.14  -0.01     0.01  -0.03  -0.00     0.01   0.03  -0.01
    13   1     0.02   0.21  -0.09    -0.03   0.13  -0.05    -0.01  -0.00   0.01
    14   1     0.03  -0.01  -0.01    -0.01   0.00  -0.00     0.01  -0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.3614              1840.5591              2664.7513
 Red. masses --      1.0868                 9.6411                 1.0385
 Frc consts  --      1.7738                19.2432                 4.3446
 IR Inten    --     41.1598               329.8560                 1.6877
 RamAct Fr= 1--      6.4335                17.2199               125.5359
  Dep-P Fr= 1--      0.6713                 0.2937                 0.2022
  Dep-U Fr= 1--      0.8033                 0.4540                 0.3364
 Alpha2 Fr= 1--      0.0090                 0.1800                 1.6949
 Beta2  Fr= 1--      0.8614                 1.3030                 7.0379
 AlphaG Fr= 1--     -0.0258                -0.1146                 0.1063
 Gamma2 Fr= 1--     -0.8607                -0.5607                -0.0510
 Delta2 Fr= 1--     -0.7208                 0.6452                -1.6090
 Raman1 Fr= 1--      25.734                 68.880                502.144
 ROA1   Fr= 1--    -105.692                -33.177                -56.380
 CID1   Fr= 1--      -4.107                 -0.482                 -0.112
 Raman2 Fr= 1--      10.336                 15.635                 84.455
 ROA2   Fr= 1--     -14.890                -18.618                 11.649
 CID2   Fr= 1--      -1.441                 -1.191                  0.138
 Raman3 Fr= 1--      20.673                 31.271                168.910
 ROA3   Fr= 1--    -105.692                -33.177                -56.380
 CID3   Fr= 1--      -5.113                 -1.061                 -0.334
 RC180  Fr= 1--       0.607                 -0.092                 -0.327
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.01   0.01   0.01    -0.00  -0.00   0.00
     2  16    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6     0.02   0.00  -0.02     0.02  -0.04   0.00    -0.00  -0.00   0.00
     4   7     0.02  -0.07  -0.02     0.00  -0.01   0.00    -0.00   0.00   0.00
     5   6    -0.01  -0.01   0.01    -0.28   0.64  -0.17     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.17  -0.39   0.10    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00     0.05  -0.05   0.00    -0.00   0.00   0.00
     8   1    -0.02   0.03  -0.02    -0.13   0.09  -0.02     0.00   0.00   0.00
     9   1     0.01  -0.00   0.00    -0.01  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01  -0.01  -0.01    -0.05   0.01  -0.02    -0.00   0.00   0.00
    11   1    -0.03  -0.02   0.00    -0.38  -0.19   0.27     0.00   0.00  -0.00
    12   1     0.09   0.55   0.45    -0.00  -0.01   0.04    -0.00   0.00  -0.00
    13   1    -0.54   0.42  -0.06    -0.01   0.02  -0.01     0.00  -0.00  -0.00
    14   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.05  -0.36   0.93
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3030.1986              3067.6502              3136.4287
 Red. masses --      1.0838                 1.0638                 1.1015
 Frc consts  --      5.8635                 5.8982                 6.3840
 IR Inten    --     15.7019                 6.3813                 0.8434
 RamAct Fr= 1--     97.9652                57.5049                45.5993
  Dep-P Fr= 1--      0.1997                 0.0686                 0.4602
  Dep-U Fr= 1--      0.3329                 0.1284                 0.6303
 Alpha2 Fr= 1--      1.3315                 1.0864                 0.2682
 Beta2  Fr= 1--      5.4351                 1.2308                 4.7903
 AlphaG Fr= 1--     -0.3624                 0.2019                 0.2477
 Gamma2 Fr= 1--      4.7660                -3.4007                -0.2369
 Delta2 Fr= 1--      3.8699                -1.7767                 0.5445
 Raman1 Fr= 1--     391.861                230.020                182.397
 ROA1   Fr= 1--     581.375               -383.322                 -5.315
 CID1   Fr= 1--       1.484                 -1.666                 -0.029
 Raman2 Fr= 1--      65.221                 14.769                 57.484
 ROA2   Fr= 1--      83.425                -67.404                -10.041
 CID2   Fr= 1--       1.279                 -4.564                 -0.175
 Raman3 Fr= 1--     130.443                 29.539                114.967
 ROA3   Fr= 1--     581.375               -383.322                 -5.315
 CID3   Fr= 1--       4.457                -12.977                 -0.046
 RC180  Fr= 1--      -0.334                 -0.743                  0.261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.01     0.01  -0.02  -0.07     0.00  -0.08   0.04
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.02  -0.08     0.00   0.00  -0.01    -0.00  -0.00   0.01
     4   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     5   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     8   1    -0.15  -0.28   0.93    -0.03  -0.05   0.16     0.01   0.02  -0.06
     9   1     0.03   0.05  -0.17    -0.14  -0.23   0.85     0.06   0.09  -0.38
    10   1    -0.00  -0.02   0.00    -0.05   0.41  -0.06    -0.11   0.90  -0.09
    11   1     0.00  -0.01   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
    12   1     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    13   1    -0.01  -0.00  -0.01    -0.00  -0.00  -0.00     0.00   0.00   0.00
    14   1    -0.00   0.00  -0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3449.4668              3481.3798              3558.3569
 Red. masses --      1.0632                 1.0531                 1.0910
 Frc consts  --      7.4534                 7.5201                 8.1390
 IR Inten    --    225.5706                11.9399                22.6738
 RamAct Fr= 1--    108.7692                85.8401                46.6175
  Dep-P Fr= 1--      0.0567                 0.1132                 0.6171
  Dep-U Fr= 1--      0.1073                 0.2033                 0.7632
 Alpha2 Fr= 1--      2.1144                 1.4551                 0.1135
 Beta2  Fr= 1--      1.9456                 2.9089                 5.9300
 AlphaG Fr= 1--      0.7393                 0.1037                -0.0255
 Gamma2 Fr= 1--     -7.5785                21.1759               -15.3855
 Delta2 Fr= 1--     -4.6273                 8.1869                -2.8598
 Raman1 Fr= 1--     435.077                343.360                186.470
 ROA1   Fr= 1--    -875.612               2294.866              -1568.521
 CID1   Fr= 1--      -2.013                  6.684                 -8.412
 Raman2 Fr= 1--      23.347                 34.907                 71.160
 ROA2   Fr= 1--    -144.866                442.727               -346.373
 CID2   Fr= 1--      -6.205                 12.683                 -4.868
 Raman3 Fr= 1--      46.695                 69.815                142.320
 ROA3   Fr= 1--    -875.612               2294.866              -1568.521
 CID3   Fr= 1--     -18.752                 32.871                -11.021
 RC180  Fr= 1--      -0.785                 -0.593                  0.526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
     3   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     4   7     0.01  -0.01  -0.00    -0.04   0.03   0.02    -0.05  -0.02  -0.05
     5   6    -0.00  -0.01   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     6   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     7   8     0.03  -0.05   0.00     0.01  -0.01   0.00     0.00  -0.00   0.00
     8   1     0.00  -0.01   0.01     0.00  -0.01  -0.00    -0.00  -0.00   0.01
     9   1    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    10   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    11   1    -0.51   0.80  -0.10    -0.16   0.25  -0.03    -0.01   0.02  -0.00
    12   1    -0.25   0.07  -0.05     0.77  -0.21   0.17     0.48  -0.14   0.07
    13   1     0.05   0.07   0.11    -0.18  -0.24  -0.40     0.27   0.42   0.70
    14   1     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   412.111121539.027661780.76180
           X            0.99988   0.01426  -0.00658
           Y           -0.01410   0.99961   0.02415
           Z            0.00692  -0.02406   0.99969
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21017     0.05628     0.04864
 Rotational constants (GHZ):           4.37926     1.17265     1.01347
 Zero-point vibrational energy     284531.4 (Joules/Mol)
                                   68.00463 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    109.75   159.34   248.64   358.17   390.49
          (Kelvin)            478.65   506.71   589.51   792.09   943.76
                              948.30  1116.02  1152.67  1230.97  1240.99
                             1299.01  1368.88  1477.44  1590.87  1693.67
                             1747.22  1836.10  1868.52  1927.15  1974.80
                             2026.48  2111.86  2394.64  2648.15  3833.98
                             4359.78  4413.66  4512.62  4963.01  5008.93
                             5119.68
 
 Zero-point correction=                           0.108372 (Hartree/Particle)
 Thermal correction to Energy=                    0.116278
 Thermal correction to Enthalpy=                  0.117222
 Thermal correction to Gibbs Free Energy=         0.075529
 Sum of electronic and zero-point Energies=           -722.019078
 Sum of electronic and thermal Energies=              -722.011173
 Sum of electronic and thermal Enthalpies=            -722.010228
 Sum of electronic and thermal Free Energies=         -722.051922
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.966             28.060             87.751
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.515
 Vibrational             71.188             22.099             18.950
 Vibration     1          0.599              1.965              3.984
 Vibration     2          0.607              1.941              3.256
 Vibration     3          0.626              1.876              2.405
 Vibration     4          0.662              1.765              1.738
 Vibration     5          0.675              1.726              1.587
 Vibration     6          0.715              1.610              1.247
 Vibration     7          0.729              1.571              1.156
 Vibration     8          0.774              1.449              0.928
 Vibration     9          0.906              1.139              0.543
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.181632D-34        -34.740808        -79.993668
 Total V=0       0.127918D+16         15.106931         34.784995
 Vib (Bot)       0.912377D-48        -48.039826       -110.615786
 Vib (Bot)    1  0.270141D+01          0.431590          0.993772
 Vib (Bot)    2  0.184909D+01          0.266958          0.614694
 Vib (Bot)    3  0.116508D+01          0.066357          0.152792
 Vib (Bot)    4  0.784401D+00         -0.105462         -0.242835
 Vib (Bot)    5  0.711577D+00         -0.147778         -0.340271
 Vib (Bot)    6  0.560718D+00         -0.251256         -0.578538
 Vib (Bot)    7  0.523130D+00         -0.281390         -0.647926
 Vib (Bot)    8  0.431886D+00         -0.364631         -0.839594
 Vib (Bot)    9  0.284912D+00         -0.545290         -1.255576
 Vib (V=0)       0.642561D+02          1.807914          4.162876
 Vib (V=0)    1  0.324729D+01          0.511521          1.177820
 Vib (V=0)    2  0.241550D+01          0.383007          0.881906
 Vib (V=0)    3  0.176784D+01          0.247443          0.569758
 Vib (V=0)    4  0.143021D+01          0.155399          0.357819
 Vib (V=0)    5  0.136968D+01          0.136619          0.314577
 Vib (V=0)    6  0.125127D+01          0.097350          0.224158
 Vib (V=0)    7  0.122365D+01          0.087656          0.201836
 Vib (V=0)    8  0.116070D+01          0.064720          0.149024
 Vib (V=0)    9  0.107548D+01          0.031601          0.072765
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.380434D+06          5.580279         12.849067
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33            2                             1     1      1 1 1111 11  1  1                                    
     5  44           1 00            6                             8     6      4 4 3322 21  1  0  9988 87  66   5    4 33 22 1  1   
     5  84           3 63            6                             4     6      6 0 7397 17  0  2  5065 07  55   5    1 53 74 7  17  
     8  19           6 80            5                             1     4      8 8 3996 47  6  7  1336 16  96   1    0 23 19 3  16  
 
     X  XX           X XX            X                             X     X      X X XXXX XX  X  X  XXXX XX  XX   X    X XX XX X  XX  
         X                                                         X     X        X             X  XXX                               
         X                                                         X              X             X  X X                               
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000047951   -0.000001086    0.000017996
      2       16          -0.000023852    0.000008089    0.000001505
      3        6          -0.000014692   -0.000042433   -0.000034546
      4        7           0.000003549    0.000022768   -0.000014491
      5        6           0.000001142    0.000019273    0.000012402
      6        8          -0.000002227   -0.000010824    0.000000620
      7        8          -0.000011762    0.000007621    0.000005383
      8        1           0.000004517   -0.000002196    0.000002534
      9        1          -0.000001614    0.000000936    0.000002810
     10        1          -0.000010091   -0.000002080   -0.000003577
     11        1           0.000007943   -0.000009045   -0.000004903
     12        1          -0.000003936    0.000001959    0.000008378
     13        1          -0.000001057    0.000005800    0.000005592
     14        1           0.000004132    0.000001217    0.000000296
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000047951 RMS     0.000014302
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928165D+02 -0.565056D+00 -0.245113D+01
      2  -0.565056D+00  0.759654D+02 -0.210094D+01
      3  -0.245113D+01 -0.210094D+01  0.642000D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.394240D+01  0.102518D+01 -0.682958D+00
      2   0.509100D+00 -0.899576D+01 -0.296968D+02
      3   0.934462D+01  0.167228D+02  0.705831D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.982252D+02 -0.185883D+02 -0.163005D+02
      2   0.558057D+02  0.131280D+02  0.548650D+01
      3   0.424195D+02  0.546026D+01  0.108140D+02
      4  -0.237978D+02 -0.158941D+02 -0.183980D+02
      5  -0.596881D+01 -0.191653D+02 -0.465218D+02
      6  -0.491371D+01  0.134853D+02  0.114119D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.993190D+01 -0.206120D+01 -0.111462D+01 -0.544520D+01 -0.232747D+01
      2  -0.206120D+01  0.434684D+00  0.284276D+00 -0.232747D+01  0.403018D+01
      3  -0.111462D+01  0.284276D+00 -0.422907D+00 -0.608331D+00  0.726125D-01
                 6             7             8             9            10 
      1  -0.608331D+00 -0.493051D+01 -0.914636D-01 -0.147618D+01 -0.172156D+02
      2   0.726125D-01 -0.914636D-01 -0.119649D+01 -0.874071D+00  0.197360D+01
      3  -0.160270D+01 -0.147618D+01 -0.874071D+00  0.513388D+01 -0.347149D+00
                11            12            13            14            15 
      1   0.197360D+01 -0.347149D+00  0.456164D+01 -0.314833D+01  0.160205D+00
      2  -0.271261D+01 -0.523413D+00 -0.314833D+01  0.132996D-01 -0.802288D+00
      3  -0.523413D+00 -0.101545D+01  0.160205D+00 -0.802288D+00  0.301169D+01
                16            17            18            19            20 
      1  -0.111787D+01 -0.307508D+00 -0.250881D+01 -0.125847D+01  0.102659D+01
      2  -0.307508D+00 -0.171920D+01  0.253055D+01  0.102659D+01  0.502952D+00
      3  -0.250881D+01  0.253055D+01 -0.726825D+01  0.102320D+01 -0.233050D+00
                21            22            23            24            25 
      1   0.102320D+01  0.520676D+01  0.698391D+00  0.315013D+00  0.545640D+01
      2  -0.233050D+00  0.698391D+00 -0.148453D+01 -0.778007D+00 -0.235020D+00
      3   0.855560D+00  0.315013D+00 -0.778007D+00  0.226216D+01  0.152961D+01
                26            27            28            29            30 
      1  -0.235020D+00  0.152961D+01  0.553616D+01  0.430643D+00 -0.294352D+00
      2  -0.117815D-01  0.296229D+01  0.430643D+00  0.177911D+01  0.915541D-01
      3   0.296229D+01 -0.522014D+01 -0.294352D+00  0.915541D-01 -0.121055D+01
                31            32            33            34            35 
      1  -0.155738D+01  0.169573D+00 -0.665060D+00 -0.314623D+00 -0.678013D+00
      2   0.169573D+00  0.208891D+01 -0.125145D+01 -0.678013D+00 -0.322227D+01
      3  -0.665060D+00 -0.125145D+01 -0.184281D+01 -0.145587D+01 -0.220038D+01
                36            37            38            39            40 
      1  -0.145587D+01  0.200904D+01 -0.121100D+00 -0.733400D+00  0.278228D+01
      2  -0.220038D+01 -0.121100D+00 -0.159890D+01  0.167734D+01 -0.354172D+01
      3  -0.211609D+01 -0.733400D+00  0.167734D+01 -0.938960D-01  0.147445D+01
                41            42            43            44            45 
      1  -0.354172D+01  0.147445D+01 -0.279575D+00  0.209390D+01 -0.458635D+00
      2   0.493481D+01 -0.794553D+00  0.209390D+01 -0.121845D+01 -0.661386D+00
      3  -0.794553D+00  0.164223D+00 -0.458635D+00 -0.661386D+00  0.615661D+00
                46            47            48            49            50 
      1   0.482619D+01 -0.404542D+01  0.144711D+01 -0.705886D+01  0.443078D+01
      2  -0.404542D+01  0.310161D+01 -0.109042D+01  0.443078D+01 -0.109587D+02
      3   0.144711D+01 -0.109042D+01  0.105618D+01 -0.728650D+00  0.178945D+01
                51            52            53            54            55 
      1  -0.728650D+00  0.173834D+01 -0.952660D+00  0.207807D+01  0.635180D+01
      2   0.178945D+01 -0.952660D+00  0.133535D+01 -0.278733D+01  0.121795D+01
      3  -0.241369D+01  0.207807D+01 -0.278733D+01  0.219017D+01 -0.252191D+01
                56            57            58            59            60 
      1   0.121795D+01 -0.252191D+01 -0.164775D+01  0.387904D+01  0.457887D+00
      2   0.285665D+01 -0.691976D+00  0.387904D+01 -0.735833D+00 -0.696983D+00
      3  -0.691976D+00  0.151964D+01  0.457887D+00 -0.696983D+00 -0.787042D-01
                61            62            63            64            65 
      1  -0.302446D+01 -0.104444D+01  0.183586D+01 -0.460434D+00 -0.699380D+00
      2  -0.104444D+01 -0.923582D-01  0.133843D+01 -0.699380D+00 -0.404385D+00
      3   0.183586D+01  0.133843D+01 -0.284682D+01  0.963564D+00  0.774043D-01
                66            67            68            69            70 
      1   0.963564D+00 -0.146277D+01 -0.409228D+00  0.399403D-01  0.823742D+00
      2   0.774043D-01 -0.409228D+00 -0.132923D+01  0.155143D+01  0.731265D-01
      3  -0.843750D+00  0.399403D-01  0.155143D+01 -0.182127D+01 -0.264395D+00
                71            72            73            74            75 
      1   0.731265D-01 -0.264395D+00 -0.530082D+00  0.405079D+00 -0.785988D+00
      2   0.211554D+01 -0.190767D+01  0.405079D+00  0.821849D-01  0.115096D-01
      3  -0.190767D+01  0.716212D+01 -0.785988D+00  0.115096D-01  0.804047D+00
                76            77            78            79            80 
      1   0.159528D+01  0.493307D+00 -0.124865D+00 -0.183054D+01 -0.150268D+00
      2   0.493307D+00  0.737854D-01 -0.938891D+00 -0.150268D+00 -0.927466D+00
      3  -0.124865D+00 -0.938891D+00  0.144921D+01  0.111424D+01 -0.213713D-02
                81            82            83            84            85 
      1   0.111424D+01  0.267246D+00 -0.775392D+00  0.149005D+00 -0.259164D+01
      2  -0.213713D-02 -0.775392D+00  0.348206D+00  0.985145D-01  0.169618D+01
      3  -0.754396D+01  0.149005D+00  0.985145D-01  0.188019D+00  0.272319D+00
                86            87            88            89            90 
      1   0.169618D+01  0.272319D+00  0.134892D+01 -0.640049D-01  0.362737D+00
      2  -0.691408D+01 -0.753993D+00 -0.640049D-01  0.347207D+00 -0.797630D+00
      3  -0.753993D+00 -0.816109D+00  0.362737D+00 -0.797630D+00 -0.423198D+00
                91            92            93            94            95 
      1  -0.214874D+01  0.173634D+01  0.101932D+01  0.420865D+01 -0.372602D+00
      2   0.173634D+01 -0.132094D+01 -0.173573D-01 -0.372602D+00  0.446320D+01
      3   0.101932D+01 -0.173573D-01 -0.437826D+00 -0.133494D+01 -0.988504D+00
                96            97            98            99           100 
      1  -0.133494D+01  0.617070D-01 -0.257814D+00  0.380776D+00 -0.717910D+01
      2  -0.988504D+00 -0.257814D+00 -0.875488D+00  0.888423D+00  0.339852D+00
      3   0.164463D+01  0.380776D+00  0.888423D+00 -0.148141D+01 -0.704509D+00
               101           102           103           104           105 
      1   0.339852D+00 -0.704509D+00  0.160702D+01 -0.174572D+01 -0.141427D+00
      2  -0.405240D+01 -0.368841D+00 -0.174572D+01  0.249551D+01  0.147418D+00
      3  -0.368841D+00 -0.647792D+00 -0.141427D+00  0.147418D+00  0.743451D+00
               106           107           108           109           110 
      1  -0.143564D+01 -0.169834D+00 -0.526111D-01  0.108072D+01  0.108363D+01
      2  -0.169834D+00 -0.248318D+00  0.878995D+00  0.108363D+01  0.126196D+01
      3  -0.526111D-01  0.878995D+00 -0.999731D-01  0.741194D+00  0.619842D+00
               111           112           113           114           115 
      1   0.741194D+00  0.854997D+00  0.881923D+00  0.501552D+00  0.108525D+01
      2   0.619842D+00  0.881923D+00  0.397659D+01  0.227927D+01  0.102914D+01
      3   0.151741D+01  0.501552D+00  0.227927D+01  0.242939D+01  0.136989D+01
               116           117           118           119           120 
      1   0.102914D+01  0.136989D+01 -0.121067D+01 -0.511195D+00  0.115852D+01
      2   0.361703D+01  0.336270D+01 -0.511195D+00 -0.278119D+00  0.646198D-01
      3   0.336270D+01  0.374180D+01  0.115852D+01  0.646198D-01 -0.126869D+01
               121           122           123           124           125 
      1  -0.105302D+01 -0.704129D+00  0.381909D+00  0.241886D+01  0.754851D+00
      2  -0.704129D+00 -0.653921D+00  0.116448D+01  0.754851D+00  0.209670D+01
      3   0.381909D+00  0.116448D+01 -0.312947D+01 -0.245467D+01 -0.273079D+01
               126 
      1  -0.245467D+01
      2  -0.273079D+01
      3   0.815621D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.702193D+00 -0.654158D-02  0.657102D+00  0.105321D+01 -0.420695D+01
      2   0.438569D+01 -0.196048D+01  0.240862D+00  0.884070D-01 -0.725211D+00
      3  -0.478277D+01  0.634199D+01  0.276348D+01  0.128097D+02  0.540687D+01
                 6             7             8             9            10 
      1  -0.430021D+01 -0.145269D+01  0.186598D+01  0.477127D+01 -0.842793D+00
      2   0.575586D+00 -0.108717D+02  0.104499D+01 -0.358661D+01 -0.463663D+01
      3   0.246737D+00  0.169720D+01 -0.837705D+00  0.330260D+00  0.128993D+02
                11            12            13            14            15 
      1   0.125191D+01 -0.141232D+01  0.322615D+01 -0.162863D+00 -0.827695D+01
      2   0.138456D+01  0.786644D+01 -0.145654D+01  0.107874D+01 -0.776532D+01
      3  -0.128850D+02 -0.171820D+01  0.918636D+01  0.197477D+01 -0.241585D+01
                16            17            18            19            20 
      1  -0.343781D+00  0.713856D+01 -0.176242D+01 -0.733735D+00  0.921942D-01
      2  -0.920859D+01 -0.813631D+01  0.213339D+02  0.118946D+02  0.915259D+00
      3   0.584077D+00 -0.593440D+01  0.825199D+01 -0.684587D+01 -0.873009D+01
                21            22            23            24            25 
      1  -0.295027D-01 -0.341860D+01 -0.117354D+01  0.146842D+01  0.240272D+00
      2   0.506202D+01  0.342092D+00 -0.709502D+00 -0.618397D+00 -0.508529D+01
      3  -0.138666D+01 -0.267443D+00  0.149153D+01  0.280947D+01 -0.198175D+01
                26            27            28            29            30 
      1   0.357694D+01  0.196223D+00 -0.211990D+00  0.815675D+00  0.186388D+01
      2   0.164691D+01 -0.320676D+01 -0.187807D+01 -0.501497D+00  0.277813D+01
      3   0.129945D+01 -0.881594D+00  0.208906D+02 -0.359305D+01  0.119370D+01
                31            32            33            34            35 
      1   0.205215D+01  0.616175D+01 -0.194352D+01  0.296705D+01  0.855654D+01
      2  -0.604023D+00 -0.365175D+00  0.253988D+00 -0.376461D+01  0.357456D-01
      3   0.679489D+00 -0.174963D+01 -0.142947D+01  0.163412D+01 -0.126495D-01
                36            37            38            39            40 
      1   0.555307D+01  0.193777D+01  0.140093D+01 -0.330528D+01  0.141193D+01
      2  -0.755283D+00 -0.126195D+02  0.217802D+00 -0.465730D+01 -0.371661D+01
      3  -0.353433D+01  0.105445D+02  0.373341D+01 -0.809236D+00  0.658864D+01
                41            42            43            44            45 
      1   0.669594D+01  0.512756D+01 -0.304801D+00  0.578622D+01 -0.686945D+01
      2  -0.889691D+00  0.431947D+01 -0.147808D+02  0.118472D+01  0.697852D+01
      3  -0.143996D+02 -0.157745D+01  0.222099D+00 -0.326393D+01 -0.520980D+00
                46            47            48            49            50 
      1  -0.279550D+00  0.103119D+01  0.446808D+01  0.932802D+00 -0.316876D+01
      2   0.244957D+01 -0.928257D+00  0.684245D+01  0.453761D+01  0.259940D+01
      3  -0.296991D+00 -0.880598D+01  0.160214D+01  0.498845D+01  0.216592D+02
                51            52            53            54            55 
      1  -0.959241D+01  0.320986D-01  0.213125D+01  0.264632D+01  0.231481D+01
      2  -0.717613D+01  0.299138D+01 -0.537844D+01  0.299517D+01  0.248969D+01
      3  -0.239243D+01  0.432707D+00 -0.134140D+01  0.538291D+01  0.570282D+01
                56            57            58            59            60 
      1  -0.502022D+01 -0.227793D+01 -0.545203D+01  0.269246D+01 -0.204711D+01
      2  -0.310772D+01  0.758595D+01 -0.669786D+00  0.123898D+01  0.273625D-01
      3  -0.157813D+02  0.952722D-01 -0.136645D+02  0.657890D+01  0.330735D+01
                61            62            63            64            65 
      1  -0.950063D+00  0.304190D+01  0.205478D+01 -0.132460D+00 -0.630389D+00
      2   0.453980D+01  0.179824D+01 -0.830907D+01  0.603499D+00  0.198815D+00
      3  -0.101484D+01  0.246104D+01 -0.210928D+01  0.112753D+00  0.266753D+00
                66            67            68            69            70 
      1  -0.102674D+00  0.488026D+00 -0.119264D+01 -0.433112D+00 -0.172170D+00
      2   0.109380D+00  0.887842D+00  0.105795D+01 -0.695890D+00 -0.287919D+01
      3   0.370589D+00  0.259897D+01  0.459647D+00 -0.997745D+00 -0.996083D+00
                71            72            73            74            75 
      1   0.320085D+01  0.858916D+00 -0.126507D+01 -0.718955D+00  0.348382D+00
      2  -0.815531D+00  0.286151D+01  0.174348D+01  0.412228D+00  0.435069D+00
      3  -0.438068D+00  0.800481D+00  0.401003D+00 -0.167411D+01  0.152212D+00
                76            77            78            79            80 
      1  -0.780785D+00 -0.690815D+00  0.763545D+00  0.825323D+00  0.257225D+01
      2   0.152056D+01  0.125135D+01 -0.136436D+01 -0.514738D+01 -0.372422D+00
      3   0.234075D+00  0.239593D-01 -0.717446D+00  0.111511D+01 -0.186129D+00
                81            82            83            84            85 
      1  -0.519276D+01  0.121377D+01 -0.726288D+00  0.657792D+00 -0.194445D+01
      2   0.714713D+01  0.101409D+00 -0.328304D-01  0.141386D+01 -0.152648D+01
      3  -0.518988D+00 -0.328493D+01 -0.174097D+01 -0.768059D+00  0.509856D+01
                86            87            88            89            90 
      1   0.417586D+01 -0.200935D+01  0.751488D+00 -0.284684D+00 -0.586535D-01
      2   0.167868D+01  0.389078D+00 -0.698374D+00  0.234252D+00  0.491430D+00
      3  -0.532824D+01 -0.535269D+00 -0.169941D+01  0.258697D+00 -0.822415D+00
                91            92            93            94            95 
      1  -0.400015D+01  0.422167D+01  0.479348D+00  0.535788D+01 -0.416908D+01
      2  -0.290164D+01  0.246197D+01 -0.183431D+01  0.807204D+00 -0.387371D+01
      3  -0.949292D+01  0.926771D+01  0.151089D+01  0.124326D+02 -0.140517D+02
                96            97            98            99           100 
      1  -0.230829D+01 -0.123854D+00  0.775529D+00  0.133608D+01  0.226941D+01
      2   0.313291D+01 -0.176681D+01  0.226643D+01 -0.800756D+00  0.123748D+01
      3  -0.457667D+00  0.127686D+01  0.635192D+00 -0.113380D+01 -0.251839D+02
               101           102           103           104           105 
      1  -0.417467D+00  0.242122D+01 -0.151371D+00  0.991788D+00 -0.115959D+01
      2  -0.402547D+00  0.605841D+00 -0.500031D-02  0.360413D+00 -0.119859D+01
      3  -0.356630D+01 -0.229798D+01  0.322553D+01 -0.130744D+01 -0.475492D+00
               106           107           108           109           110 
      1   0.251788D+00 -0.242648D+00  0.694289D+00 -0.886379D+00 -0.142070D+01
      2  -0.200335D+01 -0.166667D+01 -0.354308D+00 -0.301592D-01  0.488728D+00
      3  -0.450210D+01 -0.281484D+00  0.107627D+01  0.146534D+01  0.743263D+00
               111           112           113           114           115 
      1  -0.353599D+01 -0.771001D+00 -0.345100D+01 -0.531863D+01 -0.226364D+01
      2   0.848202D+00 -0.479438D+00  0.467331D+00  0.814119D+00 -0.149968D+01
      3   0.347024D+00  0.283478D+01 -0.485478D-01  0.695169D-01  0.277179D+01
               116           117           118           119           120 
      1  -0.442643D+01 -0.742552D+01 -0.858248D-01  0.127013D+00 -0.232108D+00
      2   0.780052D+00  0.132266D+01 -0.406516D+01 -0.196714D+00  0.480356D+01
      3   0.699737D+00  0.173010D+01 -0.184571D+01 -0.155965D+01 -0.486908D-02
               121           122           123           124           125 
      1  -0.778207D+00 -0.145146D+01 -0.207048D+01  0.259824D+00  0.429108D+01
      2   0.274150D+00 -0.316956D+01  0.930616D+01  0.376536D+01  0.766068D+01
      3  -0.335948D+00 -0.992340D+00  0.333997D+01  0.460220D+00  0.694165D+01
               126 
      1   0.214756D+01
      2  -0.248918D+02
      3  -0.805063D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.494252D+02  0.578463D+01  0.274735D+01  0.112767D+02  0.162468D+02
      2   0.240743D+02 -0.286870D+01 -0.230372D+01 -0.373760D+01 -0.165474D+02
      3   0.253510D+02 -0.291593D+01 -0.443632D+00 -0.753908D+01  0.300513D+00
      4   0.222030D+01 -0.117089D+02 -0.189561D+01  0.123581D+02 -0.271427D+01
      5  -0.223123D+00 -0.220416D+01 -0.658529D+01  0.196913D+01 -0.670951D+00
      6   0.240019D+01  0.311922D+00  0.837021D-01  0.110770D+00  0.226985D+00
                 6             7             8             9            10 
      1   0.863595D-01  0.115228D+02  0.146772D+00  0.113172D+02  0.104250D+03
      2  -0.301721D+01 -0.654189D+01 -0.983670D+00  0.200589D+01 -0.511874D+02
      3   0.293086D+01 -0.498090D+01  0.836898D+00 -0.133230D+02 -0.530629D+02
      4  -0.422129D+00  0.548495D+01  0.268228D+01  0.208348D+01 -0.306912D+00
      5   0.893963D+00  0.467932D+01 -0.955127D-01 -0.447826D+01  0.468598D+01
      6   0.363302D+01  0.117833D+01  0.131423D+01 -0.145962D+01  0.105272D+01
                11            12            13            14            15 
      1  -0.939251D+01  0.182640D+01 -0.207104D+02  0.547725D+00 -0.409359D+01
      2   0.707868D+01 -0.199309D+01  0.174039D+02  0.174336D+02  0.190720D+01
      3   0.231383D+01  0.166688D+00  0.330651D+01 -0.179814D+02  0.218639D+01
      4   0.299447D+02  0.468812D+01  0.319695D+02  0.679131D+01  0.586367D+01
      5   0.409546D+01  0.162090D+02 -0.134865D+00  0.619442D+01 -0.141204D+02
      6   0.690167D+00  0.565252D+00  0.235340D+01  0.329695D+01  0.102912D+02
                16            17            18            19            20 
      1  -0.585521D+00 -0.166748D+01  0.391949D+01  0.255044D+01  0.285513D+01
      2  -0.459022D+01 -0.271182D+01 -0.108185D+02  0.112071D+01 -0.208446D-01
      3   0.517574D+01  0.437930D+01  0.689903D+01 -0.367115D+01 -0.283429D+01
      4   0.311344D+01  0.915953D+01 -0.127059D+02  0.387898D+00  0.841908D+01
      5   0.254347D+02 -0.126102D+02  0.399706D+02  0.610146D+01 -0.369412D+00
      6  -0.211437D+00  0.134709D+02  0.107081D+02  0.476218D+00 -0.142184D+01
                21            22            23            24            25 
      1   0.115903D+01 -0.451162D+01  0.456927D+01 -0.489527D+01 -0.102776D+02
      2  -0.231967D+01  0.327967D+01 -0.278497D+01 -0.332984D+01  0.323673D+01
      3   0.116064D+01  0.123195D+01 -0.178431D+01  0.822510D+01  0.704092D+01
      4  -0.134875D+01 -0.702479D+01 -0.724278D+01  0.546634D+00 -0.566078D+01
      5   0.520405D+01  0.346349D+00  0.535441D+00 -0.958045D+00  0.613546D+00
      6  -0.125582D+00  0.237022D+01  0.422808D+00 -0.889730D+01 -0.136780D+01
                26            27            28            29            30 
      1  -0.650480D+01  0.366244D+01  0.330539D+01 -0.594825D+01 -0.204833D+01
      2  -0.156260D+01  0.106950D+02 -0.396037D+01  0.772336D+01  0.217903D+01
      3   0.806740D+01 -0.143574D+02  0.654979D+00 -0.177511D+01 -0.130695D+00
      4  -0.350810D+01 -0.535380D-01  0.716093D+01 -0.534915D+01 -0.178274D+01
      5   0.119749D+01 -0.912193D+00 -0.106933D+01 -0.201061D+01  0.430501D+01
      6   0.107113D+01  0.505983D+01 -0.116015D+01 -0.894550D+00 -0.496724D+01
                31            32            33            34            35 
      1   0.159632D+01 -0.115014D+02  0.667997D+01  0.168604D+01  0.927769D+01
      2   0.365842D+00  0.191598D+02 -0.540043D+01  0.266262D+00 -0.936469D+01
      3  -0.196216D+01 -0.765842D+01 -0.127954D+01 -0.195230D+01  0.870005D-01
      4   0.186629D+01  0.485861D+01 -0.290955D+01 -0.132151D+01 -0.257772D+01
      5  -0.178621D+01 -0.149708D+01 -0.919530D+00  0.162539D+01 -0.121767D+01
      6  -0.500911D+01 -0.100634D+02  0.806977D-01 -0.642733D+01 -0.846054D+01
                36            37            38            39            40 
      1   0.481213D+01 -0.583970D+01 -0.931468D+01 -0.148269D+01  0.860281D+01
      2  -0.767483D+01 -0.643582D+00  0.111665D+02 -0.352650D+01 -0.110088D+01
      3   0.286270D+01  0.648328D+01 -0.185182D+01  0.500919D+01 -0.750194D+01
      4  -0.381736D+01  0.463972D+01 -0.198181D+02  0.638694D+01 -0.296633D+02
      5  -0.295378D+01 -0.355004D+01  0.798087D+01 -0.105149D+02  0.156053D+02
      6  -0.125687D+02  0.115265D+01  0.363358D+00  0.341811D+01 -0.131438D+01
                41            42            43            44            45 
      1  -0.141396D+01  0.135869D+01  0.110778D+01  0.762397D+01 -0.324922D+01
      2  -0.124118D+02 -0.674899D+01 -0.272599D+01  0.465955D+00 -0.148649D+01
      3   0.138258D+02  0.539030D+01  0.161821D+01 -0.808992D+01  0.473571D+01
      4   0.281031D+02 -0.336075D+01  0.154521D+02  0.356475D+01  0.171265D+01
      5  -0.459916D+01  0.797041D+01 -0.298654D+01  0.102787D+01  0.678388D+01
      6   0.540112D+01 -0.844544D+01  0.110501D+01  0.286650D+01  0.513099D+01
                46            47            48            49            50 
      1   0.258119D+02 -0.947484D+01  0.390529D+01 -0.133894D+02 -0.106928D+02
      2  -0.874139D+01 -0.240177D+01 -0.280662D+01 -0.145474D+01  0.334289D+02
      3  -0.170705D+02  0.118766D+02 -0.109867D+01  0.148441D+02 -0.227361D+02
      4  -0.273283D+02  0.282448D+02 -0.609691D+01  0.363170D+02 -0.546265D+02
      5   0.106346D+02 -0.691053D+01  0.136909D+02 -0.807431D+01  0.103672D+02
      6  -0.275748D+01  0.206057D+01 -0.592076D+01  0.463708D+01 -0.597643D+01
                51            52            53            54            55 
      1   0.213418D+01  0.395611D+01  0.526518D+00 -0.124386D+01  0.410971D+02
      2  -0.346363D+00 -0.173599D+01 -0.129874D+01 -0.120563D+01 -0.245702D+02
      3  -0.178781D+01 -0.222012D+01  0.772221D+00  0.244949D+01 -0.165269D+02
      4   0.821260D+01 -0.750050D+01  0.572805D+01 -0.140464D+02  0.179113D+02
      5  -0.153793D+02  0.154700D+02 -0.140289D+02  0.108778D+02 -0.142033D+02
      6   0.140335D+02 -0.690542D+01  0.118760D+02 -0.610907D+01 -0.288501D+01
                56            57            58            59            60 
      1   0.478862D+01 -0.730180D+01 -0.692729D+01  0.114317D+02  0.304687D+01
      2   0.533680D-01  0.906087D+01  0.767693D+01 -0.326720D+01 -0.637263D+00
      3  -0.484199D+01 -0.175907D+01 -0.749649D+00 -0.816451D+01 -0.240961D+01
      4   0.208341D+02 -0.590604D+01  0.198593D+02  0.610911D+01 -0.257967D+01
      5  -0.493429D+01  0.168937D+02 -0.141618D+01 -0.419092D+01  0.111530D+01
      6  -0.210883D+01  0.414486D+01 -0.756144D+00 -0.221092D+01  0.681281D+01
                61            62            63            64            65 
      1  -0.194640D+01 -0.210583D+01  0.197155D+01 -0.550950D+00 -0.151962D+00
      2   0.372679D+01  0.165665D+01 -0.111603D+02 -0.345563D+01 -0.849889D+00
      3  -0.178039D+01  0.449176D+00  0.918870D+01  0.400658D+01  0.100185D+01
      4  -0.682562D+01 -0.631641D+01  0.699748D+01  0.114982D+00  0.760695D+00
      5   0.165822D+02  0.631366D+01 -0.184308D+02 -0.119149D+01 -0.135620D+01
      6   0.234840D+01  0.580148D+01 -0.400382D+01 -0.161920D+01 -0.480556D+00
                66            67            68            69            70 
      1   0.826779D+00  0.265655D-01 -0.439550D+01  0.429039D+01  0.219234D+01
      2   0.112080D+01 -0.120747D+01 -0.916198D+00  0.226258D+01  0.375603D+00
      3  -0.194757D+01  0.118091D+01  0.531170D+01 -0.655297D+01 -0.256795D+01
      4  -0.716269D+00  0.291089D+01  0.531146D+00  0.114899D+00 -0.580676D+00
      5   0.478634D+01 -0.153353D+01  0.153572D+00  0.919116D-01  0.425140D+01
      6   0.166722D+00 -0.931731D+00 -0.460479D+01  0.813208D+01  0.833739D+00
                71            72            73            74            75 
      1   0.364318D+01 -0.177520D+02  0.383018D+01 -0.581967D+00  0.213081D+01
      2   0.452461D+01 -0.139893D+02 -0.477503D+01 -0.419351D-01  0.705166D+00
      3  -0.816779D+01  0.317413D+02  0.944848D+00  0.623902D+00 -0.283598D+01
      4   0.964013D+00 -0.416384D+00 -0.151751D+00  0.146143D+01  0.801848D+00
      5  -0.555105D+00  0.150924D+01 -0.109082D+01  0.172790D+00  0.552758D+01
      6   0.580095D+01 -0.718201D+01 -0.198240D+00 -0.475072D+00 -0.373975D+00
                76            77            78            79            80 
      1  -0.339963D+01 -0.436524D+01  0.261598D+01  0.583382D+01 -0.934656D-01
      2   0.139504D+01  0.170963D+01  0.178644D+01 -0.435336D+00  0.123255D+01
      3   0.200458D+01  0.265560D+01 -0.440242D+01 -0.539849D+01 -0.113908D+01
      4  -0.427454D+00 -0.490932D+00  0.128473D+01  0.154873D+01  0.793378D+00
      5   0.211652D+00  0.100551D+01 -0.163580D+01  0.189993D+01 -0.805330D-01
      6  -0.547050D+00 -0.623954D+00  0.413541D+01 -0.956043D+00  0.364285D+01
                81            82            83            84            85 
      1  -0.209151D+02  0.162355D+01  0.264938D+01 -0.293042D-01  0.103668D+02
      2  -0.909723D+01  0.187607D+01 -0.325687D+01  0.439460D+00 -0.945899D+01
      3   0.300123D+02 -0.349962D+01  0.607484D+00 -0.410156D+00 -0.907833D+00
      4  -0.161465D+01 -0.122409D+01  0.684420D+01  0.863609D+00  0.207127D+01
      5   0.749416D+01 -0.377009D+00  0.127238D+01  0.217573D+01  0.260043D+00
      6   0.438317D+01  0.285944D+00 -0.429463D+00 -0.487666D+00 -0.121302D+01
                86            87            88            89            90 
      1  -0.226974D+02 -0.307779D+01 -0.222146D+01  0.245527D+00 -0.454740D+01
      2   0.303653D+02  0.228146D+01  0.187088D+01 -0.846146D+00  0.240646D+01
      3  -0.766790D+01  0.796331D+00  0.350573D+00  0.600619D+00  0.214095D+01
      4   0.451829D+01  0.383979D+00  0.203980D+00 -0.679463D+00  0.842892D-01
      5   0.140610D+00  0.407742D+00  0.879026D+00  0.475480D+00  0.392878D+00
      6   0.478597D+01  0.411215D+01 -0.178506D+01  0.492801D+01  0.967382D+00
                91            92            93            94            95 
      1  -0.132414D+02  0.631709D+01  0.163322D+01  0.138336D+02 -0.940533D+01
      2   0.103397D+02 -0.303135D+01 -0.312341D+01 -0.777687D+01  0.103782D+02
      3   0.290174D+01 -0.328575D+01  0.149019D+01 -0.605671D+01 -0.972854D+00
      4   0.165459D+01 -0.301266D+01  0.144274D+01  0.463176D+01  0.154665D+02
      5   0.367575D+01  0.167685D+00 -0.395012D+01 -0.520840D+01 -0.335739D+01
      6   0.201448D+01  0.855088D-01 -0.366974D-01 -0.335772D+01 -0.506894D+01
                96            97            98            99           100 
      1  -0.704380D+00  0.157069D+01  0.232201D+01 -0.308745D+01  0.570637D+01
      2   0.695546D+00 -0.952801D+00 -0.154954D+01  0.957115D+00  0.926111D+00
      3   0.883420D-02 -0.617891D+00 -0.772463D+00  0.213034D+01 -0.663248D+01
      4  -0.559597D+01 -0.331365D+00 -0.249850D+01  0.266301D+01 -0.121886D+02
      5   0.636621D+01  0.201894D+01  0.266102D+01 -0.249270D+01 -0.215464D+01
      6   0.426226D+01  0.675537D+00  0.391575D+01 -0.419035D+01 -0.868283D+00
               101           102           103           104           105 
      1   0.111308D+02  0.250456D+01  0.369934D+01 -0.351520D+01 -0.508328D+00
      2  -0.150278D+02 -0.107243D+01 -0.670252D+01  0.771332D+01  0.158856D-01
      3   0.389702D+01 -0.143212D+01  0.300319D+01 -0.419813D+01  0.492443D+00
      4   0.923518D+01 -0.102149D+01  0.777920D+01 -0.932762D+01 -0.372762D+00
      5   0.326344D+00 -0.683409D+00  0.681705D+00 -0.896789D+00 -0.170875D+01
      6  -0.260526D+01 -0.372359D+01 -0.140701D+01  0.104422D+01  0.266252D+01
               106           107           108           109           110 
      1  -0.578685D-01  0.594213D+00 -0.190046D+01 -0.204170D+01 -0.271261D+01
      2  -0.697457D-01 -0.976348D+00  0.105427D+01  0.228656D+01  0.320473D+01
      3   0.127614D+00  0.382135D+00  0.846188D+00 -0.244861D+00 -0.492121D+00
      4  -0.176378D+01 -0.556740D+00 -0.218674D+01  0.309049D+01  0.617441D+01
      5   0.186000D+01 -0.202408D+01 -0.949617D+00  0.232636D+01  0.348222D+01
      6  -0.248086D+00  0.434377D+01 -0.344669D+00  0.436786D+01  0.503690D+01
               111           112           113           114           115 
      1  -0.217676D+01 -0.253534D+01 -0.135556D+02 -0.875626D+01 -0.351756D+01
      2   0.108555D+01  0.294277D+01  0.156409D+02  0.860821D+01  0.163886D+01
      3   0.109121D+01 -0.407430D+00 -0.208531D+01  0.148046D+00  0.187870D+01
      4   0.454312D+01  0.461297D+01  0.394071D+01  0.270895D+01  0.399547D+01
      5   0.443936D+01  0.127073D+01  0.229219D+01  0.170619D+01  0.396282D+01
      6   0.657848D+01  0.345645D+01  0.159008D+02  0.144009D+02  0.645901D+01
               116           117           118           119           120 
      1  -0.133499D+02 -0.137443D+02  0.667909D+01  0.329776D+01 -0.696274D+01
      2   0.104540D+02  0.664464D+01 -0.516746D+01 -0.135078D+01  0.418866D+01
      3   0.289584D+01  0.709964D+01 -0.151163D+01 -0.194698D+01  0.277408D+01
      4   0.419153D+01  0.500308D+01  0.345440D+01  0.393565D+01 -0.205950D+01
      5   0.322346D+01  0.441028D+01 -0.601554D+01 -0.181350D+01  0.127022D+02
      6   0.192021D+02  0.197982D+02 -0.226170D+01 -0.132855D+00  0.678390D+00
               121           122           123           124           125 
      1   0.244825D+01 -0.189677D+01  0.322380D+01 -0.762903D+01  0.742172D+00
      2  -0.237851D+01  0.138508D+01 -0.878486D+00  0.757093D+01  0.236041D+01
      3  -0.697430D-01  0.511695D+00 -0.234532D+01  0.581002D-01 -0.310259D+01
      4   0.555584D+01  0.351823D+01 -0.632575D+01 -0.581447D+01 -0.109466D+02
      5  -0.219143D+01 -0.547663D+01  0.161702D+02  0.165258D+02  0.151479D+02
      6  -0.842895D+00 -0.463131D+01  0.898620D+01  0.473609D+01  0.619218D+01
               126 
      1  -0.204306D+01
      2  -0.111312D+02
      3   0.131742D+02
      4   0.162970D+02
      5  -0.436727D+02
      6  -0.122904D+02
 Leave Link  716 at Thu Aug 12 20:38:38 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.928165D+02 -0.565056D+00 -0.245113D+01
      2  -0.565056D+00  0.759654D+02 -0.210094D+01
      3  -0.245113D+01 -0.210094D+01  0.642000D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.394240D+01  0.102518D+01 -0.682958D+00
      2   0.509100D+00 -0.899576D+01 -0.296968D+02
      3   0.934462D+01  0.167228D+02  0.705831D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.982252D+02 -0.185883D+02 -0.163005D+02
      2   0.558057D+02  0.131280D+02  0.548650D+01
      3   0.424195D+02  0.546026D+01  0.108140D+02
      4  -0.237978D+02 -0.158941D+02 -0.183980D+02
      5  -0.596881D+01 -0.191653D+02 -0.465218D+02
      6  -0.491371D+01  0.134853D+02  0.114119D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.993190D+01 -0.206120D+01 -0.111462D+01 -0.544520D+01 -0.232747D+01
      2  -0.206120D+01  0.434684D+00  0.284276D+00 -0.232747D+01  0.403018D+01
      3  -0.111462D+01  0.284276D+00 -0.422907D+00 -0.608331D+00  0.726125D-01
                 6             7             8             9            10 
      1  -0.608331D+00 -0.493051D+01 -0.914636D-01 -0.147618D+01 -0.172156D+02
      2   0.726125D-01 -0.914636D-01 -0.119649D+01 -0.874071D+00  0.197360D+01
      3  -0.160270D+01 -0.147618D+01 -0.874071D+00  0.513388D+01 -0.347149D+00
                11            12            13            14            15 
      1   0.197360D+01 -0.347149D+00  0.456164D+01 -0.314833D+01  0.160205D+00
      2  -0.271261D+01 -0.523413D+00 -0.314833D+01  0.132996D-01 -0.802288D+00
      3  -0.523413D+00 -0.101545D+01  0.160205D+00 -0.802288D+00  0.301169D+01
                16            17            18            19            20 
      1  -0.111787D+01 -0.307508D+00 -0.250881D+01 -0.125847D+01  0.102659D+01
      2  -0.307508D+00 -0.171920D+01  0.253055D+01  0.102659D+01  0.502952D+00
      3  -0.250881D+01  0.253055D+01 -0.726825D+01  0.102320D+01 -0.233050D+00
                21            22            23            24            25 
      1   0.102320D+01  0.520676D+01  0.698391D+00  0.315013D+00  0.545640D+01
      2  -0.233050D+00  0.698391D+00 -0.148453D+01 -0.778007D+00 -0.235020D+00
      3   0.855560D+00  0.315013D+00 -0.778007D+00  0.226216D+01  0.152961D+01
                26            27            28            29            30 
      1  -0.235020D+00  0.152961D+01  0.553616D+01  0.430643D+00 -0.294352D+00
      2  -0.117815D-01  0.296229D+01  0.430643D+00  0.177911D+01  0.915541D-01
      3   0.296229D+01 -0.522014D+01 -0.294352D+00  0.915541D-01 -0.121055D+01
                31            32            33            34            35 
      1  -0.155738D+01  0.169573D+00 -0.665060D+00 -0.314623D+00 -0.678013D+00
      2   0.169573D+00  0.208891D+01 -0.125145D+01 -0.678013D+00 -0.322227D+01
      3  -0.665060D+00 -0.125145D+01 -0.184281D+01 -0.145587D+01 -0.220038D+01
                36            37            38            39            40 
      1  -0.145587D+01  0.200904D+01 -0.121100D+00 -0.733400D+00  0.278228D+01
      2  -0.220038D+01 -0.121100D+00 -0.159890D+01  0.167734D+01 -0.354172D+01
      3  -0.211609D+01 -0.733400D+00  0.167734D+01 -0.938960D-01  0.147445D+01
                41            42            43            44            45 
      1  -0.354172D+01  0.147445D+01 -0.279575D+00  0.209390D+01 -0.458635D+00
      2   0.493481D+01 -0.794553D+00  0.209390D+01 -0.121845D+01 -0.661386D+00
      3  -0.794553D+00  0.164223D+00 -0.458635D+00 -0.661386D+00  0.615661D+00
                46            47            48            49            50 
      1   0.482619D+01 -0.404542D+01  0.144711D+01 -0.705886D+01  0.443078D+01
      2  -0.404542D+01  0.310161D+01 -0.109042D+01  0.443078D+01 -0.109587D+02
      3   0.144711D+01 -0.109042D+01  0.105618D+01 -0.728650D+00  0.178945D+01
                51            52            53            54            55 
      1  -0.728650D+00  0.173834D+01 -0.952660D+00  0.207807D+01  0.635180D+01
      2   0.178945D+01 -0.952660D+00  0.133535D+01 -0.278733D+01  0.121795D+01
      3  -0.241369D+01  0.207807D+01 -0.278733D+01  0.219017D+01 -0.252191D+01
                56            57            58            59            60 
      1   0.121795D+01 -0.252191D+01 -0.164775D+01  0.387904D+01  0.457887D+00
      2   0.285665D+01 -0.691976D+00  0.387904D+01 -0.735833D+00 -0.696983D+00
      3  -0.691976D+00  0.151964D+01  0.457887D+00 -0.696983D+00 -0.787042D-01
                61            62            63            64            65 
      1  -0.302446D+01 -0.104444D+01  0.183586D+01 -0.460434D+00 -0.699380D+00
      2  -0.104444D+01 -0.923582D-01  0.133843D+01 -0.699380D+00 -0.404385D+00
      3   0.183586D+01  0.133843D+01 -0.284682D+01  0.963564D+00  0.774043D-01
                66            67            68            69            70 
      1   0.963564D+00 -0.146277D+01 -0.409228D+00  0.399403D-01  0.823742D+00
      2   0.774043D-01 -0.409228D+00 -0.132923D+01  0.155143D+01  0.731265D-01
      3  -0.843750D+00  0.399403D-01  0.155143D+01 -0.182127D+01 -0.264395D+00
                71            72            73            74            75 
      1   0.731265D-01 -0.264395D+00 -0.530082D+00  0.405079D+00 -0.785988D+00
      2   0.211554D+01 -0.190767D+01  0.405079D+00  0.821849D-01  0.115096D-01
      3  -0.190767D+01  0.716212D+01 -0.785988D+00  0.115096D-01  0.804047D+00
                76            77            78            79            80 
      1   0.159528D+01  0.493307D+00 -0.124865D+00 -0.183054D+01 -0.150268D+00
      2   0.493307D+00  0.737854D-01 -0.938891D+00 -0.150268D+00 -0.927466D+00
      3  -0.124865D+00 -0.938891D+00  0.144921D+01  0.111424D+01 -0.213713D-02
                81            82            83            84            85 
      1   0.111424D+01  0.267246D+00 -0.775392D+00  0.149005D+00 -0.259164D+01
      2  -0.213713D-02 -0.775392D+00  0.348206D+00  0.985145D-01  0.169618D+01
      3  -0.754396D+01  0.149005D+00  0.985145D-01  0.188019D+00  0.272319D+00
                86            87            88            89            90 
      1   0.169618D+01  0.272319D+00  0.134892D+01 -0.640049D-01  0.362737D+00
      2  -0.691408D+01 -0.753993D+00 -0.640049D-01  0.347207D+00 -0.797630D+00
      3  -0.753993D+00 -0.816109D+00  0.362737D+00 -0.797630D+00 -0.423198D+00
                91            92            93            94            95 
      1  -0.214874D+01  0.173634D+01  0.101932D+01  0.420865D+01 -0.372602D+00
      2   0.173634D+01 -0.132094D+01 -0.173573D-01 -0.372602D+00  0.446320D+01
      3   0.101932D+01 -0.173573D-01 -0.437826D+00 -0.133494D+01 -0.988504D+00
                96            97            98            99           100 
      1  -0.133494D+01  0.617070D-01 -0.257814D+00  0.380776D+00 -0.717910D+01
      2  -0.988504D+00 -0.257814D+00 -0.875488D+00  0.888423D+00  0.339852D+00
      3   0.164463D+01  0.380776D+00  0.888423D+00 -0.148141D+01 -0.704509D+00
               101           102           103           104           105 
      1   0.339852D+00 -0.704509D+00  0.160702D+01 -0.174572D+01 -0.141427D+00
      2  -0.405240D+01 -0.368841D+00 -0.174572D+01  0.249551D+01  0.147418D+00
      3  -0.368841D+00 -0.647792D+00 -0.141427D+00  0.147418D+00  0.743451D+00
               106           107           108           109           110 
      1  -0.143564D+01 -0.169834D+00 -0.526111D-01  0.108072D+01  0.108363D+01
      2  -0.169834D+00 -0.248318D+00  0.878995D+00  0.108363D+01  0.126196D+01
      3  -0.526111D-01  0.878995D+00 -0.999731D-01  0.741194D+00  0.619842D+00
               111           112           113           114           115 
      1   0.741194D+00  0.854997D+00  0.881923D+00  0.501552D+00  0.108525D+01
      2   0.619842D+00  0.881923D+00  0.397659D+01  0.227927D+01  0.102914D+01
      3   0.151741D+01  0.501552D+00  0.227927D+01  0.242939D+01  0.136989D+01
               116           117           118           119           120 
      1   0.102914D+01  0.136989D+01 -0.121067D+01 -0.511195D+00  0.115852D+01
      2   0.361703D+01  0.336270D+01 -0.511195D+00 -0.278119D+00  0.646198D-01
      3   0.336270D+01  0.374180D+01  0.115852D+01  0.646198D-01 -0.126869D+01
               121           122           123           124           125 
      1  -0.105302D+01 -0.704129D+00  0.381909D+00  0.241886D+01  0.754851D+00
      2  -0.704129D+00 -0.653921D+00  0.116448D+01  0.754851D+00  0.209670D+01
      3   0.381909D+00  0.116448D+01 -0.312947D+01 -0.245467D+01 -0.273079D+01
               126 
      1  -0.245467D+01
      2  -0.273079D+01
      3   0.815621D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.702193D+00 -0.654158D-02  0.657102D+00  0.105321D+01 -0.420695D+01
      2   0.438569D+01 -0.196048D+01  0.240862D+00  0.884070D-01 -0.725211D+00
      3  -0.478277D+01  0.634199D+01  0.276348D+01  0.128097D+02  0.540687D+01
                 6             7             8             9            10 
      1  -0.430021D+01 -0.145269D+01  0.186598D+01  0.477127D+01 -0.842793D+00
      2   0.575586D+00 -0.108717D+02  0.104499D+01 -0.358661D+01 -0.463663D+01
      3   0.246737D+00  0.169720D+01 -0.837705D+00  0.330260D+00  0.128993D+02
                11            12            13            14            15 
      1   0.125191D+01 -0.141232D+01  0.322615D+01 -0.162863D+00 -0.827695D+01
      2   0.138456D+01  0.786644D+01 -0.145654D+01  0.107874D+01 -0.776532D+01
      3  -0.128850D+02 -0.171820D+01  0.918636D+01  0.197477D+01 -0.241585D+01
                16            17            18            19            20 
      1  -0.343781D+00  0.713856D+01 -0.176242D+01 -0.733735D+00  0.921942D-01
      2  -0.920859D+01 -0.813631D+01  0.213339D+02  0.118946D+02  0.915259D+00
      3   0.584077D+00 -0.593440D+01  0.825199D+01 -0.684587D+01 -0.873009D+01
                21            22            23            24            25 
      1  -0.295027D-01 -0.341860D+01 -0.117354D+01  0.146842D+01  0.240272D+00
      2   0.506202D+01  0.342092D+00 -0.709502D+00 -0.618397D+00 -0.508529D+01
      3  -0.138666D+01 -0.267443D+00  0.149153D+01  0.280947D+01 -0.198175D+01
                26            27            28            29            30 
      1   0.357694D+01  0.196223D+00 -0.211990D+00  0.815675D+00  0.186388D+01
      2   0.164691D+01 -0.320676D+01 -0.187807D+01 -0.501497D+00  0.277813D+01
      3   0.129945D+01 -0.881594D+00  0.208906D+02 -0.359305D+01  0.119370D+01
                31            32            33            34            35 
      1   0.205215D+01  0.616175D+01 -0.194352D+01  0.296705D+01  0.855654D+01
      2  -0.604023D+00 -0.365175D+00  0.253988D+00 -0.376461D+01  0.357456D-01
      3   0.679489D+00 -0.174963D+01 -0.142947D+01  0.163412D+01 -0.126495D-01
                36            37            38            39            40 
      1   0.555307D+01  0.193777D+01  0.140093D+01 -0.330528D+01  0.141193D+01
      2  -0.755283D+00 -0.126195D+02  0.217802D+00 -0.465730D+01 -0.371661D+01
      3  -0.353433D+01  0.105445D+02  0.373341D+01 -0.809236D+00  0.658864D+01
                41            42            43            44            45 
      1   0.669594D+01  0.512756D+01 -0.304801D+00  0.578622D+01 -0.686945D+01
      2  -0.889691D+00  0.431947D+01 -0.147808D+02  0.118472D+01  0.697852D+01
      3  -0.143996D+02 -0.157745D+01  0.222099D+00 -0.326393D+01 -0.520980D+00
                46            47            48            49            50 
      1  -0.279550D+00  0.103119D+01  0.446808D+01  0.932802D+00 -0.316876D+01
      2   0.244957D+01 -0.928257D+00  0.684245D+01  0.453761D+01  0.259940D+01
      3  -0.296991D+00 -0.880598D+01  0.160214D+01  0.498845D+01  0.216592D+02
                51            52            53            54            55 
      1  -0.959241D+01  0.320986D-01  0.213125D+01  0.264632D+01  0.231481D+01
      2  -0.717613D+01  0.299138D+01 -0.537844D+01  0.299517D+01  0.248969D+01
      3  -0.239243D+01  0.432707D+00 -0.134140D+01  0.538291D+01  0.570282D+01
                56            57            58            59            60 
      1  -0.502022D+01 -0.227793D+01 -0.545203D+01  0.269246D+01 -0.204711D+01
      2  -0.310772D+01  0.758595D+01 -0.669786D+00  0.123898D+01  0.273625D-01
      3  -0.157813D+02  0.952722D-01 -0.136645D+02  0.657890D+01  0.330735D+01
                61            62            63            64            65 
      1  -0.950063D+00  0.304190D+01  0.205478D+01 -0.132460D+00 -0.630389D+00
      2   0.453980D+01  0.179824D+01 -0.830907D+01  0.603499D+00  0.198815D+00
      3  -0.101484D+01  0.246104D+01 -0.210928D+01  0.112753D+00  0.266753D+00
                66            67            68            69            70 
      1  -0.102674D+00  0.488026D+00 -0.119264D+01 -0.433112D+00 -0.172170D+00
      2   0.109380D+00  0.887842D+00  0.105795D+01 -0.695890D+00 -0.287919D+01
      3   0.370589D+00  0.259897D+01  0.459647D+00 -0.997745D+00 -0.996083D+00
                71            72            73            74            75 
      1   0.320085D+01  0.858916D+00 -0.126507D+01 -0.718955D+00  0.348382D+00
      2  -0.815531D+00  0.286151D+01  0.174348D+01  0.412228D+00  0.435069D+00
      3  -0.438068D+00  0.800481D+00  0.401003D+00 -0.167411D+01  0.152212D+00
                76            77            78            79            80 
      1  -0.780785D+00 -0.690815D+00  0.763545D+00  0.825323D+00  0.257225D+01
      2   0.152056D+01  0.125135D+01 -0.136436D+01 -0.514738D+01 -0.372422D+00
      3   0.234075D+00  0.239593D-01 -0.717446D+00  0.111511D+01 -0.186129D+00
                81            82            83            84            85 
      1  -0.519276D+01  0.121377D+01 -0.726288D+00  0.657792D+00 -0.194445D+01
      2   0.714713D+01  0.101409D+00 -0.328304D-01  0.141386D+01 -0.152648D+01
      3  -0.518988D+00 -0.328493D+01 -0.174097D+01 -0.768059D+00  0.509856D+01
                86            87            88            89            90 
      1   0.417586D+01 -0.200935D+01  0.751488D+00 -0.284684D+00 -0.586535D-01
      2   0.167868D+01  0.389078D+00 -0.698374D+00  0.234252D+00  0.491430D+00
      3  -0.532824D+01 -0.535269D+00 -0.169941D+01  0.258697D+00 -0.822415D+00
                91            92            93            94            95 
      1  -0.400015D+01  0.422167D+01  0.479348D+00  0.535788D+01 -0.416908D+01
      2  -0.290164D+01  0.246197D+01 -0.183431D+01  0.807204D+00 -0.387371D+01
      3  -0.949292D+01  0.926771D+01  0.151089D+01  0.124326D+02 -0.140517D+02
                96            97            98            99           100 
      1  -0.230829D+01 -0.123854D+00  0.775529D+00  0.133608D+01  0.226941D+01
      2   0.313291D+01 -0.176681D+01  0.226643D+01 -0.800756D+00  0.123748D+01
      3  -0.457667D+00  0.127686D+01  0.635192D+00 -0.113380D+01 -0.251839D+02
               101           102           103           104           105 
      1  -0.417467D+00  0.242122D+01 -0.151371D+00  0.991788D+00 -0.115959D+01
      2  -0.402547D+00  0.605841D+00 -0.500031D-02  0.360413D+00 -0.119859D+01
      3  -0.356630D+01 -0.229798D+01  0.322553D+01 -0.130744D+01 -0.475492D+00
               106           107           108           109           110 
      1   0.251788D+00 -0.242648D+00  0.694289D+00 -0.886379D+00 -0.142070D+01
      2  -0.200335D+01 -0.166667D+01 -0.354308D+00 -0.301592D-01  0.488728D+00
      3  -0.450210D+01 -0.281484D+00  0.107627D+01  0.146534D+01  0.743263D+00
               111           112           113           114           115 
      1  -0.353599D+01 -0.771001D+00 -0.345100D+01 -0.531863D+01 -0.226364D+01
      2   0.848202D+00 -0.479438D+00  0.467331D+00  0.814119D+00 -0.149968D+01
      3   0.347024D+00  0.283478D+01 -0.485478D-01  0.695169D-01  0.277179D+01
               116           117           118           119           120 
      1  -0.442643D+01 -0.742552D+01 -0.858248D-01  0.127013D+00 -0.232108D+00
      2   0.780052D+00  0.132266D+01 -0.406516D+01 -0.196714D+00  0.480356D+01
      3   0.699737D+00  0.173010D+01 -0.184571D+01 -0.155965D+01 -0.486908D-02
               121           122           123           124           125 
      1  -0.778207D+00 -0.145146D+01 -0.207048D+01  0.259824D+00  0.429108D+01
      2   0.274150D+00 -0.316956D+01  0.930616D+01  0.376536D+01  0.766068D+01
      3  -0.335948D+00 -0.992340D+00  0.333997D+01  0.460220D+00  0.694165D+01
               126 
      1   0.214756D+01
      2  -0.248918D+02
      3  -0.805063D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.494252D+02  0.578463D+01  0.274735D+01  0.112767D+02  0.162468D+02
      2   0.240743D+02 -0.286870D+01 -0.230372D+01 -0.373760D+01 -0.165474D+02
      3   0.253510D+02 -0.291593D+01 -0.443632D+00 -0.753908D+01  0.300513D+00
      4   0.222030D+01 -0.117089D+02 -0.189561D+01  0.123581D+02 -0.271427D+01
      5  -0.223123D+00 -0.220416D+01 -0.658529D+01  0.196913D+01 -0.670951D+00
      6   0.240019D+01  0.311922D+00  0.837021D-01  0.110770D+00  0.226985D+00
                 6             7             8             9            10 
      1   0.863595D-01  0.115228D+02  0.146772D+00  0.113172D+02  0.104250D+03
      2  -0.301721D+01 -0.654189D+01 -0.983670D+00  0.200589D+01 -0.511874D+02
      3   0.293086D+01 -0.498090D+01  0.836898D+00 -0.133230D+02 -0.530629D+02
      4  -0.422129D+00  0.548495D+01  0.268228D+01  0.208348D+01 -0.306912D+00
      5   0.893963D+00  0.467932D+01 -0.955127D-01 -0.447826D+01  0.468598D+01
      6   0.363302D+01  0.117833D+01  0.131423D+01 -0.145962D+01  0.105272D+01
                11            12            13            14            15 
      1  -0.939251D+01  0.182640D+01 -0.207104D+02  0.547725D+00 -0.409359D+01
      2   0.707868D+01 -0.199309D+01  0.174039D+02  0.174336D+02  0.190720D+01
      3   0.231383D+01  0.166688D+00  0.330651D+01 -0.179814D+02  0.218639D+01
      4   0.299447D+02  0.468812D+01  0.319695D+02  0.679131D+01  0.586367D+01
      5   0.409546D+01  0.162090D+02 -0.134865D+00  0.619442D+01 -0.141204D+02
      6   0.690167D+00  0.565252D+00  0.235340D+01  0.329695D+01  0.102912D+02
                16            17            18            19            20 
      1  -0.585521D+00 -0.166748D+01  0.391949D+01  0.255044D+01  0.285513D+01
      2  -0.459022D+01 -0.271182D+01 -0.108185D+02  0.112071D+01 -0.208446D-01
      3   0.517574D+01  0.437930D+01  0.689903D+01 -0.367115D+01 -0.283429D+01
      4   0.311344D+01  0.915953D+01 -0.127059D+02  0.387898D+00  0.841908D+01
      5   0.254347D+02 -0.126102D+02  0.399706D+02  0.610146D+01 -0.369412D+00
      6  -0.211437D+00  0.134709D+02  0.107081D+02  0.476218D+00 -0.142184D+01
                21            22            23            24            25 
      1   0.115903D+01 -0.451162D+01  0.456927D+01 -0.489527D+01 -0.102776D+02
      2  -0.231967D+01  0.327967D+01 -0.278497D+01 -0.332984D+01  0.323673D+01
      3   0.116064D+01  0.123195D+01 -0.178431D+01  0.822510D+01  0.704092D+01
      4  -0.134875D+01 -0.702479D+01 -0.724278D+01  0.546634D+00 -0.566078D+01
      5   0.520405D+01  0.346349D+00  0.535441D+00 -0.958045D+00  0.613546D+00
      6  -0.125582D+00  0.237022D+01  0.422808D+00 -0.889730D+01 -0.136780D+01
                26            27            28            29            30 
      1  -0.650480D+01  0.366244D+01  0.330539D+01 -0.594825D+01 -0.204833D+01
      2  -0.156260D+01  0.106950D+02 -0.396037D+01  0.772336D+01  0.217903D+01
      3   0.806740D+01 -0.143574D+02  0.654979D+00 -0.177511D+01 -0.130695D+00
      4  -0.350810D+01 -0.535380D-01  0.716093D+01 -0.534915D+01 -0.178274D+01
      5   0.119749D+01 -0.912193D+00 -0.106933D+01 -0.201061D+01  0.430501D+01
      6   0.107113D+01  0.505983D+01 -0.116015D+01 -0.894550D+00 -0.496724D+01
                31            32            33            34            35 
      1   0.159632D+01 -0.115014D+02  0.667997D+01  0.168604D+01  0.927769D+01
      2   0.365842D+00  0.191598D+02 -0.540043D+01  0.266262D+00 -0.936469D+01
      3  -0.196216D+01 -0.765842D+01 -0.127954D+01 -0.195230D+01  0.870005D-01
      4   0.186629D+01  0.485861D+01 -0.290955D+01 -0.132151D+01 -0.257772D+01
      5  -0.178621D+01 -0.149708D+01 -0.919530D+00  0.162539D+01 -0.121767D+01
      6  -0.500911D+01 -0.100634D+02  0.806977D-01 -0.642733D+01 -0.846054D+01
                36            37            38            39            40 
      1   0.481213D+01 -0.583970D+01 -0.931468D+01 -0.148269D+01  0.860281D+01
      2  -0.767483D+01 -0.643582D+00  0.111665D+02 -0.352650D+01 -0.110088D+01
      3   0.286270D+01  0.648328D+01 -0.185182D+01  0.500919D+01 -0.750194D+01
      4  -0.381736D+01  0.463972D+01 -0.198181D+02  0.638694D+01 -0.296633D+02
      5  -0.295378D+01 -0.355004D+01  0.798087D+01 -0.105149D+02  0.156053D+02
      6  -0.125687D+02  0.115265D+01  0.363358D+00  0.341811D+01 -0.131438D+01
                41            42            43            44            45 
      1  -0.141396D+01  0.135869D+01  0.110778D+01  0.762397D+01 -0.324922D+01
      2  -0.124118D+02 -0.674899D+01 -0.272599D+01  0.465955D+00 -0.148649D+01
      3   0.138258D+02  0.539030D+01  0.161821D+01 -0.808992D+01  0.473571D+01
      4   0.281031D+02 -0.336075D+01  0.154521D+02  0.356475D+01  0.171265D+01
      5  -0.459916D+01  0.797041D+01 -0.298654D+01  0.102787D+01  0.678388D+01
      6   0.540112D+01 -0.844544D+01  0.110501D+01  0.286650D+01  0.513099D+01
                46            47            48            49            50 
      1   0.258119D+02 -0.947484D+01  0.390529D+01 -0.133894D+02 -0.106928D+02
      2  -0.874139D+01 -0.240177D+01 -0.280662D+01 -0.145474D+01  0.334289D+02
      3  -0.170705D+02  0.118766D+02 -0.109867D+01  0.148441D+02 -0.227361D+02
      4  -0.273283D+02  0.282448D+02 -0.609691D+01  0.363170D+02 -0.546265D+02
      5   0.106346D+02 -0.691053D+01  0.136909D+02 -0.807431D+01  0.103672D+02
      6  -0.275748D+01  0.206057D+01 -0.592076D+01  0.463708D+01 -0.597643D+01
                51            52            53            54            55 
      1   0.213418D+01  0.395611D+01  0.526518D+00 -0.124386D+01  0.410971D+02
      2  -0.346363D+00 -0.173599D+01 -0.129874D+01 -0.120563D+01 -0.245702D+02
      3  -0.178781D+01 -0.222012D+01  0.772221D+00  0.244949D+01 -0.165269D+02
      4   0.821260D+01 -0.750050D+01  0.572805D+01 -0.140464D+02  0.179113D+02
      5  -0.153793D+02  0.154700D+02 -0.140289D+02  0.108778D+02 -0.142033D+02
      6   0.140335D+02 -0.690542D+01  0.118760D+02 -0.610907D+01 -0.288501D+01
                56            57            58            59            60 
      1   0.478862D+01 -0.730180D+01 -0.692729D+01  0.114317D+02  0.304687D+01
      2   0.533680D-01  0.906087D+01  0.767693D+01 -0.326720D+01 -0.637263D+00
      3  -0.484199D+01 -0.175907D+01 -0.749649D+00 -0.816451D+01 -0.240961D+01
      4   0.208341D+02 -0.590604D+01  0.198593D+02  0.610911D+01 -0.257967D+01
      5  -0.493429D+01  0.168937D+02 -0.141618D+01 -0.419092D+01  0.111530D+01
      6  -0.210883D+01  0.414486D+01 -0.756144D+00 -0.221092D+01  0.681281D+01
                61            62            63            64            65 
      1  -0.194640D+01 -0.210583D+01  0.197155D+01 -0.550950D+00 -0.151962D+00
      2   0.372679D+01  0.165665D+01 -0.111603D+02 -0.345563D+01 -0.849889D+00
      3  -0.178039D+01  0.449176D+00  0.918870D+01  0.400658D+01  0.100185D+01
      4  -0.682562D+01 -0.631641D+01  0.699748D+01  0.114982D+00  0.760695D+00
      5   0.165822D+02  0.631366D+01 -0.184308D+02 -0.119149D+01 -0.135620D+01
      6   0.234840D+01  0.580148D+01 -0.400382D+01 -0.161920D+01 -0.480556D+00
                66            67            68            69            70 
      1   0.826779D+00  0.265655D-01 -0.439550D+01  0.429039D+01  0.219234D+01
      2   0.112080D+01 -0.120747D+01 -0.916198D+00  0.226258D+01  0.375603D+00
      3  -0.194757D+01  0.118091D+01  0.531170D+01 -0.655297D+01 -0.256795D+01
      4  -0.716269D+00  0.291089D+01  0.531146D+00  0.114899D+00 -0.580676D+00
      5   0.478634D+01 -0.153353D+01  0.153572D+00  0.919116D-01  0.425140D+01
      6   0.166722D+00 -0.931731D+00 -0.460479D+01  0.813208D+01  0.833739D+00
                71            72            73            74            75 
      1   0.364318D+01 -0.177520D+02  0.383018D+01 -0.581967D+00  0.213081D+01
      2   0.452461D+01 -0.139893D+02 -0.477503D+01 -0.419351D-01  0.705166D+00
      3  -0.816779D+01  0.317413D+02  0.944848D+00  0.623902D+00 -0.283598D+01
      4   0.964013D+00 -0.416384D+00 -0.151751D+00  0.146143D+01  0.801848D+00
      5  -0.555105D+00  0.150924D+01 -0.109082D+01  0.172790D+00  0.552758D+01
      6   0.580095D+01 -0.718201D+01 -0.198240D+00 -0.475072D+00 -0.373975D+00
                76            77            78            79            80 
      1  -0.339963D+01 -0.436524D+01  0.261598D+01  0.583382D+01 -0.934656D-01
      2   0.139504D+01  0.170963D+01  0.178644D+01 -0.435336D+00  0.123255D+01
      3   0.200458D+01  0.265560D+01 -0.440242D+01 -0.539849D+01 -0.113908D+01
      4  -0.427454D+00 -0.490932D+00  0.128473D+01  0.154873D+01  0.793378D+00
      5   0.211652D+00  0.100551D+01 -0.163580D+01  0.189993D+01 -0.805330D-01
      6  -0.547050D+00 -0.623954D+00  0.413541D+01 -0.956043D+00  0.364285D+01
                81            82            83            84            85 
      1  -0.209151D+02  0.162355D+01  0.264938D+01 -0.293042D-01  0.103668D+02
      2  -0.909723D+01  0.187607D+01 -0.325687D+01  0.439460D+00 -0.945899D+01
      3   0.300123D+02 -0.349962D+01  0.607484D+00 -0.410156D+00 -0.907833D+00
      4  -0.161465D+01 -0.122409D+01  0.684420D+01  0.863609D+00  0.207127D+01
      5   0.749416D+01 -0.377009D+00  0.127238D+01  0.217573D+01  0.260043D+00
      6   0.438317D+01  0.285944D+00 -0.429463D+00 -0.487666D+00 -0.121302D+01
                86            87            88            89            90 
      1  -0.226974D+02 -0.307779D+01 -0.222146D+01  0.245527D+00 -0.454740D+01
      2   0.303653D+02  0.228146D+01  0.187088D+01 -0.846146D+00  0.240646D+01
      3  -0.766790D+01  0.796331D+00  0.350573D+00  0.600619D+00  0.214095D+01
      4   0.451829D+01  0.383979D+00  0.203980D+00 -0.679463D+00  0.842892D-01
      5   0.140610D+00  0.407742D+00  0.879026D+00  0.475480D+00  0.392878D+00
      6   0.478597D+01  0.411215D+01 -0.178506D+01  0.492801D+01  0.967382D+00
                91            92            93            94            95 
      1  -0.132414D+02  0.631709D+01  0.163322D+01  0.138336D+02 -0.940533D+01
      2   0.103397D+02 -0.303135D+01 -0.312341D+01 -0.777687D+01  0.103782D+02
      3   0.290174D+01 -0.328575D+01  0.149019D+01 -0.605671D+01 -0.972854D+00
      4   0.165459D+01 -0.301266D+01  0.144274D+01  0.463176D+01  0.154665D+02
      5   0.367575D+01  0.167685D+00 -0.395012D+01 -0.520840D+01 -0.335739D+01
      6   0.201448D+01  0.855088D-01 -0.366974D-01 -0.335772D+01 -0.506894D+01
                96            97            98            99           100 
      1  -0.704380D+00  0.157069D+01  0.232201D+01 -0.308745D+01  0.570637D+01
      2   0.695546D+00 -0.952801D+00 -0.154954D+01  0.957115D+00  0.926111D+00
      3   0.883420D-02 -0.617891D+00 -0.772463D+00  0.213034D+01 -0.663248D+01
      4  -0.559597D+01 -0.331365D+00 -0.249850D+01  0.266301D+01 -0.121886D+02
      5   0.636621D+01  0.201894D+01  0.266102D+01 -0.249270D+01 -0.215464D+01
      6   0.426226D+01  0.675537D+00  0.391575D+01 -0.419035D+01 -0.868283D+00
               101           102           103           104           105 
      1   0.111308D+02  0.250456D+01  0.369934D+01 -0.351520D+01 -0.508328D+00
      2  -0.150278D+02 -0.107243D+01 -0.670252D+01  0.771332D+01  0.158856D-01
      3   0.389702D+01 -0.143212D+01  0.300319D+01 -0.419813D+01  0.492443D+00
      4   0.923518D+01 -0.102149D+01  0.777920D+01 -0.932762D+01 -0.372762D+00
      5   0.326344D+00 -0.683409D+00  0.681705D+00 -0.896789D+00 -0.170875D+01
      6  -0.260526D+01 -0.372359D+01 -0.140701D+01  0.104422D+01  0.266252D+01
               106           107           108           109           110 
      1  -0.578685D-01  0.594213D+00 -0.190046D+01 -0.204170D+01 -0.271261D+01
      2  -0.697457D-01 -0.976348D+00  0.105427D+01  0.228656D+01  0.320473D+01
      3   0.127614D+00  0.382135D+00  0.846188D+00 -0.244861D+00 -0.492121D+00
      4  -0.176378D+01 -0.556740D+00 -0.218674D+01  0.309049D+01  0.617441D+01
      5   0.186000D+01 -0.202408D+01 -0.949617D+00  0.232636D+01  0.348222D+01
      6  -0.248086D+00  0.434377D+01 -0.344669D+00  0.436786D+01  0.503690D+01
               111           112           113           114           115 
      1  -0.217676D+01 -0.253534D+01 -0.135556D+02 -0.875626D+01 -0.351756D+01
      2   0.108555D+01  0.294277D+01  0.156409D+02  0.860821D+01  0.163886D+01
      3   0.109121D+01 -0.407430D+00 -0.208531D+01  0.148046D+00  0.187870D+01
      4   0.454312D+01  0.461297D+01  0.394071D+01  0.270895D+01  0.399547D+01
      5   0.443936D+01  0.127073D+01  0.229219D+01  0.170619D+01  0.396282D+01
      6   0.657848D+01  0.345645D+01  0.159008D+02  0.144009D+02  0.645901D+01
               116           117           118           119           120 
      1  -0.133499D+02 -0.137443D+02  0.667909D+01  0.329776D+01 -0.696274D+01
      2   0.104540D+02  0.664464D+01 -0.516746D+01 -0.135078D+01  0.418866D+01
      3   0.289584D+01  0.709964D+01 -0.151163D+01 -0.194698D+01  0.277408D+01
      4   0.419153D+01  0.500308D+01  0.345440D+01  0.393565D+01 -0.205950D+01
      5   0.322346D+01  0.441028D+01 -0.601554D+01 -0.181350D+01  0.127022D+02
      6   0.192021D+02  0.197982D+02 -0.226170D+01 -0.132855D+00  0.678390D+00
               121           122           123           124           125 
      1   0.244825D+01 -0.189677D+01  0.322380D+01 -0.762903D+01  0.742172D+00
      2  -0.237851D+01  0.138508D+01 -0.878486D+00  0.757093D+01  0.236041D+01
      3  -0.697430D-01  0.511695D+00 -0.234532D+01  0.581002D-01 -0.310259D+01
      4   0.555584D+01  0.351823D+01 -0.632575D+01 -0.581447D+01 -0.109466D+02
      5  -0.219143D+01 -0.547663D+01  0.161702D+02  0.165258D+02  0.151479D+02
      6  -0.842895D+00 -0.463131D+01  0.898620D+01  0.473609D+01  0.619218D+01
               126 
      1  -0.204306D+01
      2  -0.111312D+02
      3   0.131742D+02
      4   0.162970D+02
      5  -0.436727D+02
      6  -0.122904D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.162772D+01      0.413726D+01      0.138004D+02
   x         -0.115728D+01     -0.294151D+01     -0.981183D+01
   y          0.102436D+01      0.260366D+01      0.868487D+01
   z          0.510759D+00      0.129822D+01      0.433040D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.694050D+02      0.102848D+02      0.114433D+02
   aniso      0.243030D+02      0.360134D+01      0.400703D+01
   xx         0.839122D+02      0.124345D+02      0.138353D+02
   yx        -0.122661D+01     -0.181765D+00     -0.202241D+00
   yy         0.670541D+02      0.993639D+01      0.110557D+02
   zx        -0.245924D+01     -0.364421D+00     -0.405473D+00
   zy        -0.272874D+01     -0.404357D+00     -0.449908D+00
   zz         0.572487D+02      0.848339D+01      0.943904D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.776606D+02      0.115081D+02      0.128045D+02
   aniso      0.255512D+02      0.378630D+01      0.421283D+01
   xx         0.928165D+02      0.137540D+02      0.153034D+02
   yx        -0.565056D+00     -0.837327D-01     -0.931652D-01
   yy         0.759654D+02      0.112569D+02      0.125250D+02
   zx        -0.245113D+01     -0.363220D+00     -0.404137D+00
   zy        -0.210094D+01     -0.311327D+00     -0.346398D+00
   zz         0.642000D+02      0.951347D+01      0.105852D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.82992681         -0.76321035          0.06740847
    16         -3.19830674         -1.68851327          3.09337043
     6          1.01385873         -0.22063970          0.15831466
     7          1.57252553          1.81703023          1.93569086
     6          1.81414202          0.55229128         -2.52782806
     8          2.02784664         -0.94053087         -4.22122406
     8          2.15749463          3.04063192         -2.81271482
     1          2.00495558         -1.98395808          0.58473396
     1         -2.85410976          0.94613451         -0.46535396
     1         -2.20712236         -2.19930519         -1.35140168
     1          1.90825187          3.77108735         -1.12054047
     1          0.38983530          1.72216218          3.44292101
     1          3.36312192          1.69268140          2.60003611
     1         -1.91088265         -3.86324867          3.34998210

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.162772D+01      0.413726D+01      0.138004D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.162772D+01      0.413726D+01      0.138004D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.694050D+02      0.102848D+02      0.114433D+02
   aniso      0.243030D+02      0.360134D+01      0.400703D+01
   xx         0.644917D+02      0.955669D+01      0.106332D+02
   yx         0.683641D+01      0.101305D+01      0.112717D+01
   yy         0.679957D+02      0.100759D+02      0.112110D+02
   zx        -0.104838D+02     -0.155354D+01     -0.172854D+01
   zy        -0.267999D+01     -0.397134D+00     -0.441871D+00
   zz         0.757276D+02      0.112217D+02      0.124858D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.776606D+02      0.115081D+02      0.128045D+02
   aniso      0.255512D+02      0.378630D+01      0.421283D+01
   xx         0.729979D+02      0.108172D+02      0.120357D+02
   yx         0.824903D+01      0.122238D+01      0.136008D+01
   yy         0.758893D+02      0.112456D+02      0.125125D+02
   zx        -0.104766D+02     -0.155247D+01     -0.172735D+01
   zy        -0.258454D+01     -0.382989D+00     -0.426133D+00
   zz         0.840947D+02      0.124615D+02      0.138653D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-17\Freq\RB3LYP\Gen\C3H7N1O2S1\PIERPA\12-Aug-2021\0\\#
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 199663,-0.0838463,0.0221934,-0.1210041,-0.1483963,-0.0756318,0.0795142
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 \\@


 ACHIEVEMENT--  THE MAN WHO ROWS THE BOAT GENERALLY 
                DOESN'T HAVE TIME TO ROCK IT.

                   -- FROM THE BACK OF A SUGAR PACKET
 Job cpu time:       0 days  0 hours 52 minutes 15.1 seconds.
 Elapsed time:       0 days  0 hours  6 minutes 33.7 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 20:38:39 2021.
